1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C87H134O12 — CID 161228255

IUPAC1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC12CCC(CCCCC)(CC1)CC2.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=CC(=O)OC12CC3CC(CC(C3)C1)C2.C=CC(=O)OC12CCC(CCCCC)(CC1)CC2.C=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H28O2.C16H26O2.C14H20O2.C14H22O2.C13H18O2.C13H20O2/c1-4-5-6-7-16-8-11-17(12-9-16,13-10-16)19-15(18)14(2)3;1-3-5-6-7-15-8-11-16(12-9-15,13-10-15)18-14(17)4-2;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2,4-13H2,1,3H3;4H,2-3,5-13H2,1H3;10-12H,1,3-8H2,2H3;10-11H,1,6-8H2,2-5H3;2,9-11H,1,3-8H2;5,9-10H,1,6-8H2,2-4H3
InChIKeyUYKGWGHDMPSSFA-UHFFFAOYSA-N
MW1372.02 g/mol
LogP21.18
Rot. Bonds20

About 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 161228255) has the molecular formula C87H134O12 and a molecular weight of 1372.02 g/mol. Its IUPAC name is 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID161228255
Molecular FormulaC87H134O12
Molecular Weight1372.02 g/mol
Exact Mass1370.99
IUPAC Name1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC12CCC(CCCCC)(CC1)CC2.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=CC(=O)OC12CC3CC(CC(C3)C1)C2.C=CC(=O)OC12CCC(CCCCC)(CC1)CC2.C=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H28O2.C16H26O2.C14H20O2.C14H22O2.C13H18O2.C13H20O2/c1-4-5-6-7-16-8-11-17(12-9-16,13-10-16)19-15(18)14(2)3;1-3-5-6-7-15-8-11-16(12-9-15,13-10-15)18-14(17)4-2;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2,4-13H2,1,3H3;4H,2-3,5-13H2,1H3;10-12H,1,3-8H2,2H3;10-11H,1,6-8H2,2-5H3;2,9-11H,1,3-8H2;5,9-10H,1,6-8H2,2-4H3
InChIKeyUYKGWGHDMPSSFA-UHFFFAOYSA-N
XLogP21.18
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.02
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate with MolForge

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Related Compounds

2-(1-adamantyl)ethyl 2-methylprop-2-enoate;1-adamantylmethyl 2-methylprop-2-enoate;1-adamantylmethyl prop-2-enoate;1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 157110107
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
1-adamantyl 2-methylprop-2-enoate;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-bicyclo[2.2.1]heptanyl prop-2-enoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 157325331
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 161228255) is 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC12CCC(CCCCC)(CC1)CC2.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=CC(=O)OC12CC3CC(CC(C3)C1)C2.C=CC(=O)OC12CCC(CCCCC)(CC1)CC2.C=CC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is UYKGWGHDMPSSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H26O2.C14H20O2.C14H22O2.C13H18O2.C13H20O2/c1-4-5-6-7-16-8-11-17(12-9-16,13-10-16)19-15(18)14(2)3;1-3-5-6-7-15-8-11-16(12-9-15,13-10-15)18-14(17)4-2;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2,4-13H2,1,3H3;4H,2-3,5-13H2,1H3;10-12H,1,3-8H2,2H3;10-11H,1,6-8H2,2-5H3;2,9-11H,1,3-8H2;5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 1372.02 g/mol, XLogP of 21.18, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylprop-2-enoate;1-adamantyl prop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) 2-methylprop-2-enoate;(4-pentyl-1-bicyclo[2.2.2]octanyl) prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 161228255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).