4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid

C15H22O2 — CID 102152206

IUPAC4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C15H22O2/c1-2-3-4-9-5-10-7-12-13(8-11(10)6-9)14(12)15(16)17/h9,12-14H,2-8H2,1H3,(H,16,17)
InChIKeyHDVAVXPKKPQMLU-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds4

About 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid

4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (PubChem CID 102152206) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
PubChem CID102152206
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C15H22O2/c1-2-3-4-9-5-10-7-12-13(8-11(10)6-9)14(12)15(16)17/h9,12-14H,2-8H2,1H3,(H,16,17)
InChIKeyHDVAVXPKKPQMLU-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
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

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 162412095
3-[(5S,7aR)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 164618712
3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 164622803
Sulphureuine A
CID 139585258
4-(4-Methyl-3-pentenyl)-3-cyclohexen-1-carboxylic acid
CID 15745074
9-[(1R,6S)-1,3-dimethyl-2-bicyclo[4.1.0]hept-2-enyl]-3,7-dimethylnonanoic acid
CID 445589
8-[3-Ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
CID 91885378
3,7-Dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohexen-1-yl]octanoic acid
CID 91885379
8-[3-Cyclopropyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
CID 91885511
2-Butyl-3-pentylcycloprop-2-ene-1-carboxylic acid
CID 11009204

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The IUPAC name of 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (CID 102152206) is 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The canonical SMILES for 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is CCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O.
What is the InChIKey of 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The InChIKey is HDVAVXPKKPQMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-3-4-9-5-10-7-12-13(8-11(10)6-9)14(12)15(16)17/h9,12-14H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is sourced from PubChem (CID 102152206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).