1-but-2-enylcyclohexane-1-carboxylic acid

C11H18O2 — CID 112734325

IUPAC1-but-2-enylcyclohexane-1-carboxylic acid
SMILESCC=CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H18O2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-3H,4-9H2,1H3,(H,12,13)
InChIKeyXZXDQFNMUIBTPB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.99
Rot. Bonds3

About 1-but-2-enylcyclohexane-1-carboxylic acid

1-but-2-enylcyclohexane-1-carboxylic acid (PubChem CID 112734325) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-but-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-2-enylcyclohexane-1-carboxylic acid
PubChem CID112734325
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-but-2-enylcyclohexane-1-carboxylic acid
SMILESCC=CCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H18O2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-3H,4-9H2,1H3,(H,12,13)
InChIKeyXZXDQFNMUIBTPB-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.99
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-but-2-enylcycloheptane-1-carboxylic acid
CID 79429503
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-(2-carboxyethyl)cyclodecane-1-carboxylic acid
CID 66633361
1-[(1-carboxycyclopentyl)methyl]cyclopentane-1-carboxylic acid
CID 19091044
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
1-(fluoromethyl)cycloheptane-1-carboxylic acid
CID 84766672
2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid
CID 115563173
1-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 23088714
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
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

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-but-2-enylcyclohexane-1-carboxylic acid (CID 112734325) is 1-but-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-but-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-but-2-enylcyclohexane-1-carboxylic acid is CC=CCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-but-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is XZXDQFNMUIBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-3H,4-9H2,1H3,(H,12,13).
What are the key properties of 1-but-2-enylcyclohexane-1-carboxylic acid?
1-but-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 112734325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).