ethane;octylcyclopentane;6-oxohexanoic acid

C21H42O3 — CID 142072660

IUPACethane;octylcyclopentane;6-oxohexanoic acid
SMILESCC.CCCCCCCCC1CCCC1.O=CCCCCC(=O)O
InChIInChI=1S/C13H26.C6H10O3.C2H6/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;7-5-3-1-2-4-6(8)9;1-2/h13H,2-12H2,1H3;5H,1-4H2,(H,8,9);1-2H3
InChIKeyVLFSKATUMKGRHR-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.78
Rot. Bonds12

About ethane;octylcyclopentane;6-oxohexanoic acid

ethane;octylcyclopentane;6-oxohexanoic acid (PubChem CID 142072660) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is ethane;octylcyclopentane;6-oxohexanoic acid.

Molecular Properties

Compound Nameethane;octylcyclopentane;6-oxohexanoic acid
PubChem CID142072660
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Nameethane;octylcyclopentane;6-oxohexanoic acid
SMILESCC.CCCCCCCCC1CCCC1.O=CCCCCC(=O)O
InChIInChI=1S/C13H26.C6H10O3.C2H6/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;7-5-3-1-2-4-6(8)9;1-2/h13H,2-12H2,1H3;5H,1-4H2,(H,8,9);1-2H3
InChIKeyVLFSKATUMKGRHR-UHFFFAOYSA-N
XLogP6.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
8-cyclobutyloctanoic acid
CID 72551210
13-cyclohexyltridecanal
CID 173254784
heptanal;undec-10-enoic acid
CID 118865645
1-cyclopentylhenicosan-4-one
CID 521722
heptylcyclohexane;propan-2-one
CID 143570854
tetradecylcyclododecane
CID 169026037
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of ethane;octylcyclopentane;6-oxohexanoic acid?
The IUPAC name of ethane;octylcyclopentane;6-oxohexanoic acid (CID 142072660) is ethane;octylcyclopentane;6-oxohexanoic acid.
What is the SMILES notation for ethane;octylcyclopentane;6-oxohexanoic acid?
The canonical SMILES for ethane;octylcyclopentane;6-oxohexanoic acid is CC.CCCCCCCCC1CCCC1.O=CCCCCC(=O)O.
What is the InChIKey of ethane;octylcyclopentane;6-oxohexanoic acid?
The InChIKey is VLFSKATUMKGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.C6H10O3.C2H6/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;7-5-3-1-2-4-6(8)9;1-2/h13H,2-12H2,1H3;5H,1-4H2,(H,8,9);1-2H3.
What are the key properties of ethane;octylcyclopentane;6-oxohexanoic acid?
ethane;octylcyclopentane;6-oxohexanoic acid has a molecular weight of 342.56 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;octylcyclopentane;6-oxohexanoic acid is sourced from PubChem (CID 142072660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).