1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid

C12H20O2 — CID 114473263

IUPAC1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
SMILESC=C(C)CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)6-9-12(11(13)14)7-4-3-5-8-12/h1,3-9H2,2H3,(H,13,14)
InChIKeyYJIPEDQNGLOTGJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid

1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid (PubChem CID 114473263) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
PubChem CID114473263
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
SMILESC=C(C)CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)6-9-12(11(13)14)7-4-3-5-8-12/h1,3-9H2,2H3,(H,13,14)
InChIKeyYJIPEDQNGLOTGJ-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.38
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-(2-carboxyethyl)cyclodecane-1-carboxylic acid
CID 66633361
1-propylcyclooctane-1-carboxylic acid
CID 80611944
3-(3-methylbut-3-enyl)oxolane-3-carboxylic acid
CID 114473272
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-(2-hydroxyethyl)cyclohexane-1-carboxylic acid
CID 3060307
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
CID 103575013
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid (CID 114473263) is 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid is C=C(C)CCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid?
The InChIKey is YJIPEDQNGLOTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)6-9-12(11(13)14)7-4-3-5-8-12/h1,3-9H2,2H3,(H,13,14).
What are the key properties of 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid?
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114473263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).