2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate

C101H174O14 — CID 162118755

IUPAC2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1(CC)CCCCCCC1
InChIInChI=1S/C17H26O2.C16H24O2.C15H22O2.C14H24O2.C12H20O2.C11H18O2.C10H16O2.6CH4/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-8(2)9(11)12-10(3)6-4-5-7-10;;;;;;/h12-14H,1,5-10H2,2-4H3;11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;2,4-11H2,1,3H3;2,4-9H2,1,3H3;2,4-8H2,1,3H3;1,4-7H2,2-3H3;6*1H4
InChIKeyZHCWVYVEGWTEAI-UHFFFAOYSA-N
MW1612.49 g/mol
LogP27.43
Rot. Bonds19

About 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate

2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate (PubChem CID 162118755) has the molecular formula C101H174O14 and a molecular weight of 1612.49 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
PubChem CID162118755
Molecular FormulaC101H174O14
Molecular Weight1612.49 g/mol
Exact Mass1611.29
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1(CC)CCCCCCC1
InChIInChI=1S/C17H26O2.C16H24O2.C15H22O2.C14H24O2.C12H20O2.C11H18O2.C10H16O2.6CH4/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-8(2)9(11)12-10(3)6-4-5-7-10;;;;;;/h12-14H,1,5-10H2,2-4H3;11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;2,4-11H2,1,3H3;2,4-9H2,1,3H3;2,4-8H2,1,3H3;1,4-7H2,2-3H3;6*1H4
InChIKeyZHCWVYVEGWTEAI-UHFFFAOYSA-N
XLogP27.43
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.49
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate (CID 162118755) is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate is C.C.C.C.C.C.C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1(CC)CCCCCCC1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate?
The InChIKey is ZHCWVYVEGWTEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C16H24O2.C15H22O2.C14H24O2.C12H20O2.C11H18O2.C10H16O2.6CH4/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-4-14(16-13(15)12(2)3)10-8-6-5-7-9-11-14;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-8(2)9(11)12-10(3)6-4-5-7-10;;;;;;/h12-14H,1,5-10H2,2-4H3;11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;2,4-11H2,1,3H3;2,4-9H2,1,3H3;2,4-8H2,1,3H3;1,4-7H2,2-3H3;6*1H4.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate?
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate has a molecular weight of 1612.49 g/mol, XLogP of 27.43, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 162118755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).