3-cyclohexylbutanoate

C10H17O2- — CID 3992120

IUPAC3-cyclohexylbutanoate
SMILESCC(CC(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H18O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)/p-1
InChIKeyCDPQZLVBRUMMRQ-UHFFFAOYSA-M
MW169.24 g/mol
LogP1.34
Rot. Bonds3

About 3-cyclohexylbutanoate

3-cyclohexylbutanoate (PubChem CID 3992120) has the molecular formula C10H17O2- and a molecular weight of 169.24 g/mol. Its IUPAC name is 3-cyclohexylbutanoate.

Molecular Properties

Compound Name3-cyclohexylbutanoate
PubChem CID3992120
Molecular FormulaC10H17O2-
Molecular Weight169.24 g/mol
Exact Mass169.12
IUPAC Name3-cyclohexylbutanoate
SMILESCC(CC(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H18O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)/p-1
InChIKeyCDPQZLVBRUMMRQ-UHFFFAOYSA-M
XLogP1.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
3-amino-3-cyclooctylpropanoate
CID 22987137
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
(3S)-4-azaniumyl-3-cyclohexylbutanoate
CID 8000612
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
1-cyclohexylethanethiol acetate
CID 22215872
1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
CID 163526339
4-cyclobutyl-1-hydroxypentan-2-one
CID 123792654
(2R)-2-cyclohexylpropan-1-ol
CID 10176192
3-cyclohexyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119503732
3-cyclohexyl-N-(3-hydroxybutyl)-N-methylbutanamide
CID 111695608

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylbutanoate?
The IUPAC name of 3-cyclohexylbutanoate (CID 3992120) is 3-cyclohexylbutanoate.
What is the SMILES notation for 3-cyclohexylbutanoate?
The canonical SMILES for 3-cyclohexylbutanoate is CC(CC(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-cyclohexylbutanoate?
The InChIKey is CDPQZLVBRUMMRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-cyclohexylbutanoate?
3-cyclohexylbutanoate has a molecular weight of 169.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylbutanoate is sourced from PubChem (CID 3992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).