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

C16H24O2 — CID 102152207

IUPAC4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-4-5-10-6-11-8-13-14(9-12(11)7-10)15(13)16(17)18/h10,13-15H,2-9H2,1H3,(H,17,18)
InChIKeyDXDQCCKGSFPFIN-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds5

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

4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (PubChem CID 102152207) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
PubChem CID102152207
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-4-5-10-6-11-8-13-14(9-12(11)7-10)15(13)16(17)18/h10,13-15H,2-9H2,1H3,(H,17,18)
InChIKeyDXDQCCKGSFPFIN-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The IUPAC name of 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (CID 102152207) is 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.
What is the SMILES notation for 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The canonical SMILES for 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is CCCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O.
What is the InChIKey of 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The InChIKey is DXDQCCKGSFPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-4-5-10-6-11-8-13-14(9-12(11)7-10)15(13)16(17)18/h10,13-15H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is sourced from PubChem (CID 102152207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).