2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid

C13H22O2 — CID 11009204

IUPAC2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid
SMILESCCCCCC1=C(CCCC)C1C(=O)O
InChIInChI=1S/C13H22O2/c1-3-5-7-9-11-10(8-6-4-2)12(11)13(14)15/h12H,3-9H2,1-2H3,(H,14,15)
InChIKeyJAFORGRMVKYYAA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.77
Rot. Bonds8

About 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid

2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid (PubChem CID 11009204) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid
PubChem CID11009204
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid
SMILESCCCCCC1=C(CCCC)C1C(=O)O
InChIInChI=1S/C13H22O2/c1-3-5-7-9-11-10(8-6-4-2)12(11)13(14)15/h12H,3-9H2,1-2H3,(H,14,15)
InChIKeyJAFORGRMVKYYAA-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sterculic acid
CID 12921
Malvalic acid
CID 10416
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, 4-cyclohexyl-
CID 206756
1-Cyclohexene-1-acetic acid, 4-cyclohexyl-alpha-methyl-
CID 206757
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
3,4-Dimethyl-cyclohex-3-enecarboxylic acid
CID 11457803
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
4,8-Dimethylnon-7-enoic acid
CID 14391383

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid?
The IUPAC name of 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid (CID 11009204) is 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid?
The canonical SMILES for 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid is CCCCCC1=C(CCCC)C1C(=O)O.
What is the InChIKey of 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid?
The InChIKey is JAFORGRMVKYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-9-11-10(8-6-4-2)12(11)13(14)15/h12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid?
2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-pentylcycloprop-2-ene-1-carboxylic acid is sourced from PubChem (CID 11009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).