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

C17H32O2 — CID 63402944

IUPAC4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(CC(C)CCC)(C(=O)O)CC1
InChIInChI=1S/C17H32O2/c1-4-6-8-15-9-11-17(12-10-15,16(18)19)13-14(3)7-5-2/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyFOWRHPDWWROWJY-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.26
Rot. Bonds8

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

4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid (PubChem CID 63402944) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
PubChem CID63402944
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(CC(C)CCC)(C(=O)O)CC1
InChIInChI=1S/C17H32O2/c1-4-6-8-15-9-11-17(12-10-15,16(18)19)13-14(3)7-5-2/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyFOWRHPDWWROWJY-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
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-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
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-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
CID 79425782
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid (CID 63402944) is 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid is CCCCC1CCC(CC(C)CCC)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The InChIKey is FOWRHPDWWROWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-6-8-15-9-11-17(12-10-15,16(18)19)13-14(3)7-5-2/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).