4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid

C16H28O2 — CID 79425457

IUPAC4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
SMILESC=C(CC)CC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C16H28O2/c1-4-6-7-14-8-10-16(11-9-14,15(17)18)12-13(3)5-2/h14H,3-12H2,1-2H3,(H,17,18)
InChIKeyISNGNONTJYVUQJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.79
Rot. Bonds7

About 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid

4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid (PubChem CID 79425457) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
PubChem CID79425457
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
SMILESC=C(CC)CC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C16H28O2/c1-4-6-7-14-8-10-16(11-9-14,15(17)18)12-13(3)5-2/h14H,3-12H2,1-2H3,(H,17,18)
InChIKeyISNGNONTJYVUQJ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4,4-dimethyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79429129
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106930024
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
CID 79422460

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid (CID 79425457) is 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid is C=C(CC)CC1(C(=O)O)CCC(CCCC)CC1.
What is the InChIKey of 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid?
The InChIKey is ISNGNONTJYVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-7-14-8-10-16(11-9-14,15(17)18)12-13(3)5-2/h14H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).