methyl 8-(1-heptylcyclohexyl)octanoate

C22H42O2 — CID 118260042

IUPACmethyl 8-(1-heptylcyclohexyl)octanoate
SMILESCCCCCCCC1(CCCCCCCC(=O)OC)CCCCC1
InChIInChI=1S/C22H42O2/c1-3-4-5-8-12-17-22(19-14-10-15-20-22)18-13-9-6-7-11-16-21(23)24-2/h3-20H2,1-2H3
InChIKeyNGNFNTGPZIPMGA-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.20
Rot. Bonds14

About methyl 8-(1-heptylcyclohexyl)octanoate

methyl 8-(1-heptylcyclohexyl)octanoate (PubChem CID 118260042) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is methyl 8-(1-heptylcyclohexyl)octanoate.

Molecular Properties

Compound Namemethyl 8-(1-heptylcyclohexyl)octanoate
PubChem CID118260042
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namemethyl 8-(1-heptylcyclohexyl)octanoate
SMILESCCCCCCCC1(CCCCCCCC(=O)OC)CCCCC1
InChIInChI=1S/C22H42O2/c1-3-4-5-8-12-17-22(19-14-10-15-20-22)18-13-9-6-7-11-16-21(23)24-2/h3-20H2,1-2H3
InChIKeyNGNFNTGPZIPMGA-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487

Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-heptylcyclohexyl)octanoate?
The IUPAC name of methyl 8-(1-heptylcyclohexyl)octanoate (CID 118260042) is methyl 8-(1-heptylcyclohexyl)octanoate.
What is the SMILES notation for methyl 8-(1-heptylcyclohexyl)octanoate?
The canonical SMILES for methyl 8-(1-heptylcyclohexyl)octanoate is CCCCCCCC1(CCCCCCCC(=O)OC)CCCCC1.
What is the InChIKey of methyl 8-(1-heptylcyclohexyl)octanoate?
The InChIKey is NGNFNTGPZIPMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-4-5-8-12-17-22(19-14-10-15-20-22)18-13-9-6-7-11-16-21(23)24-2/h3-20H2,1-2H3.
What are the key properties of methyl 8-(1-heptylcyclohexyl)octanoate?
methyl 8-(1-heptylcyclohexyl)octanoate has a molecular weight of 338.58 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-heptylcyclohexyl)octanoate is sourced from PubChem (CID 118260042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).