cyclohexyl 3-cyclohexylbutanoate

C16H28O2 — CID 129263985

IUPACcyclohexyl 3-cyclohexylbutanoate
SMILESCC(CC(=O)OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c1-13(14-8-4-2-5-9-14)12-16(17)18-15-10-6-3-7-11-15/h13-15H,2-12H2,1H3
InChIKeyFWGMGMAFDKWLLP-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.47
Rot. Bonds4

About cyclohexyl 3-cyclohexylbutanoate

cyclohexyl 3-cyclohexylbutanoate (PubChem CID 129263985) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is cyclohexyl 3-cyclohexylbutanoate.

Molecular Properties

Compound Namecyclohexyl 3-cyclohexylbutanoate
PubChem CID129263985
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namecyclohexyl 3-cyclohexylbutanoate
SMILESCC(CC(=O)OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c1-13(14-8-4-2-5-9-14)12-16(17)18-15-10-6-3-7-11-15/h13-15H,2-12H2,1H3
InChIKeyFWGMGMAFDKWLLP-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl 3-chlorobutanoate
CID 19736706
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
3-cyclohexylbutanoate
CID 3992120
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
CID 162293846
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl propanoate;dihydrochloride
CID 172803130
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
cyclopentyl 2-(propan-2-ylamino)acetate
CID 45098593
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
ethyl 3-cyclopropylbutanoate
CID 47078610

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-cyclohexylbutanoate?
The IUPAC name of cyclohexyl 3-cyclohexylbutanoate (CID 129263985) is cyclohexyl 3-cyclohexylbutanoate.
What is the SMILES notation for cyclohexyl 3-cyclohexylbutanoate?
The canonical SMILES for cyclohexyl 3-cyclohexylbutanoate is CC(CC(=O)OC1CCCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl 3-cyclohexylbutanoate?
The InChIKey is FWGMGMAFDKWLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(14-8-4-2-5-9-14)12-16(17)18-15-10-6-3-7-11-15/h13-15H,2-12H2,1H3.
What are the key properties of cyclohexyl 3-cyclohexylbutanoate?
cyclohexyl 3-cyclohexylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-cyclohexylbutanoate is sourced from PubChem (CID 129263985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).