1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid

C13H22O2 — CID 79428476

IUPAC1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCCC(CC)C1
InChIInChI=1S/C13H22O2/c1-3-5-8-13(12(14)15)9-6-7-11(4-2)10-13/h3,11H,1,4-10H2,2H3,(H,14,15)
InChIKeyFOJHNVBYCDWHPH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds5

About 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid

1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 79428476) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
PubChem CID79428476
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCCC(CC)C1
InChIInChI=1S/C13H22O2/c1-3-5-8-13(12(14)15)9-6-7-11(4-2)10-13/h3,11H,1,4-10H2,2H3,(H,14,15)
InChIKeyFOJHNVBYCDWHPH-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
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

3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
1-(3-cyclopentyl-2-hydroxypropyl)-3-ethylcyclohexane-1-carboxylic acid
CID 103161258
3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 106459363
3-ethyl-1-(2-thiophen-2-ylethyl)cyclohexane-1-carboxylic acid
CID 65402707
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65402506
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
CID 114193199
3-ethyl-1-[3-(oxolan-2-yl)propyl]cyclopentane-1-carboxylic acid
CID 65409462
methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid (CID 79428476) is 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid is C=CCCC1(C(=O)O)CCCC(CC)C1.
What is the InChIKey of 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is FOJHNVBYCDWHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-8-13(12(14)15)9-6-7-11(4-2)10-13/h3,11H,1,4-10H2,2H3,(H,14,15).
What are the key properties of 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid?
1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79428476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).