4,4-dicyclohexylbutanoic acid

C16H28O2 — CID 19041232

IUPAC4,4-dicyclohexylbutanoic acid
SMILESO=C(O)CCC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-16(18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-15H,1-12H2,(H,17,18)
InChIKeyMJKAJKTZNMSFCS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds5

About 4,4-dicyclohexylbutanoic acid

4,4-dicyclohexylbutanoic acid (PubChem CID 19041232) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4,4-dicyclohexylbutanoic acid.

Molecular Properties

Compound Name4,4-dicyclohexylbutanoic acid
PubChem CID19041232
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4,4-dicyclohexylbutanoic acid
SMILESO=C(O)CCC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-16(18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-15H,1-12H2,(H,17,18)
InChIKeyMJKAJKTZNMSFCS-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-cyclohexyl-4-methylhexanoic acid
CID 174468115
6,6-dicyclopropylhexanoic acid
CID 10607937
(4R)-4-amino-4-cyclobutylbutanoic acid
CID 55293658
4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
CID 158390010
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
5-cyclopentylhexanoic acid
CID 69016722
5-(cyclohexylamino)-4-methylpentanoic acid
CID 82933568
(4S)-5-amino-4-(cyclooctylamino)-5-oxopentanoic acid
CID 67336025
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
4-cyclohexylsulfanylpentanoic acid
CID 62213265
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
CID 62406533
4-cyclohexyl-5-oxo-6-phenylhexanoic acid
CID 141190794

Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexylbutanoic acid?
The IUPAC name of 4,4-dicyclohexylbutanoic acid (CID 19041232) is 4,4-dicyclohexylbutanoic acid.
What is the SMILES notation for 4,4-dicyclohexylbutanoic acid?
The canonical SMILES for 4,4-dicyclohexylbutanoic acid is O=C(O)CCC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4,4-dicyclohexylbutanoic acid?
The InChIKey is MJKAJKTZNMSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c17-16(18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-15H,1-12H2,(H,17,18).
What are the key properties of 4,4-dicyclohexylbutanoic acid?
4,4-dicyclohexylbutanoic acid has a molecular weight of 252.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexylbutanoic acid is sourced from PubChem (CID 19041232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).