[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate

C20H32O2 — CID 166687996

IUPAC[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H32O2/c1-13(2)18(21)22-16-8-6-7-14(11-16)17-12-15-9-10-20(17,5)19(15,3)4/h14-17H,1,6-12H2,2-5H3/t14?,15-,16?,17?,20-/m1/s1
InChIKeyXMTPXNXBFPWTMG-RUVOVONGSA-N
MW304.47 g/mol
LogP5.13
Rot. Bonds3

About [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate

[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 166687996) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID166687996
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H32O2/c1-13(2)18(21)22-16-8-6-7-14(11-16)17-12-15-9-10-20(17,5)19(15,3)4/h14-17H,1,6-12H2,2-5H3/t14?,15-,16?,17?,20-/m1/s1
InChIKeyXMTPXNXBFPWTMG-RUVOVONGSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761539
trans-(1R,3R)-3-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99645764
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
CID 118603756
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate (CID 166687996) is [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C2C[C@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is XMTPXNXBFPWTMG-RUVOVONGSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)18(21)22-16-8-6-7-14(11-16)17-12-15-9-10-20(17,5)19(15,3)4/h14-17H,1,6-12H2,2-5H3/t14?,15-,16?,17?,20-/m1/s1.
What are the key properties of [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate?
[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 304.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166687996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).