[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate

C20H36O2 — CID 140866507

IUPAC[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCCCCC(C)C)CCCCCCC1
InChIInChI=1S/C20H36O2/c1-17(2)13-9-8-12-16-20(22-19(21)18(3)4)14-10-6-5-7-11-15-20/h17H,3,5-16H2,1-2,4H3
InChIKeyPKFFIDNARSFECD-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds8

About [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate

[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate (PubChem CID 140866507) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
PubChem CID140866507
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCCCCC(C)C)CCCCCCC1
InChIInChI=1S/C20H36O2/c1-17(2)13-9-8-12-16-20(22-19(21)18(3)4)14-10-6-5-7-11-15-20/h17H,3,5-16H2,1-2,4H3
InChIKeyPKFFIDNARSFECD-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclohexyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate;(1-propylcyclohexyl) 2-methylprop-2-enoate;(1-propylcyclopentyl) 2-methylprop-2-enoate
CID 161185628
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] 2-methylprop-2-enoate
CID 89027286
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
CID 167137204
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate
CID 141276062
[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate
CID 174873323
1-methoxy-1-(4-methylpentyl)cyclopentane
CID 21337503

Frequently Asked Questions

What is the IUPAC name of [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate (CID 140866507) is [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CCCCCC(C)C)CCCCCCC1.
What is the InChIKey of [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate?
The InChIKey is PKFFIDNARSFECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-17(2)13-9-8-12-16-20(22-19(21)18(3)4)14-10-6-5-7-11-15-20/h17H,3,5-16H2,1-2,4H3.
What are the key properties of [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate?
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate has a molecular weight of 308.51 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140866507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).