7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid

C20H32O4 — CID 91746206

IUPAC7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid
SMILESCCCCC1C(=O)CC[C@@H]2C(CCCCCCC(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C20H32O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h14-17H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17+/m1/s1
InChIKeySMKXBJMWSIFUAU-VXLLPVPCSA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds10

About 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid

7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid (PubChem CID 91746206) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid
PubChem CID91746206
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid
SMILESCCCCC1C(=O)CC[C@@H]2C(CCCCCCC(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C20H32O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h14-17H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17+/m1/s1
InChIKeySMKXBJMWSIFUAU-VXLLPVPCSA-N
XLogP4.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid?
The IUPAC name of 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid (CID 91746206) is 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid?
The canonical SMILES for 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid is CCCCC1C(=O)CC[C@@H]2C(CCCCCCC(=O)O)C(=O)C[C@H]12.
What is the InChIKey of 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid?
The InChIKey is SMKXBJMWSIFUAU-VXLLPVPCSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h14-17H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17+/m1/s1.
What are the key properties of 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid?
7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid is sourced from PubChem (CID 91746206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).