1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid

C15H26O2 — CID 79425782

IUPAC1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C15H26O2/c1-4-6-7-13-8-10-15(11-9-13,14(16)17)12(3)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,16,17)
InChIKeyCPEOEPGYKAQBME-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.26
Rot. Bonds6

About 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid

1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid (PubChem CID 79425782) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
PubChem CID79425782
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C15H26O2/c1-4-6-7-13-8-10-15(11-9-13,14(16)17)12(3)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,16,17)
InChIKeyCPEOEPGYKAQBME-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.26
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

1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
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-methylcyclohexyl)methanol
CID 66025172
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
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-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106930024

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid (CID 79425782) is 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid is C=CC(C)C1(C(=O)O)CCC(CCCC)CC1.
What is the InChIKey of 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid?
The InChIKey is CPEOEPGYKAQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-6-7-13-8-10-15(11-9-13,14(16)17)12(3)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,16,17).
What are the key properties of 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid?
1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid has a molecular weight of 238.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).