1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid

C18H28O3 — CID 162975926

IUPAC1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCC(=O)CCC1(C)C(C(=O)O)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C18H28O3/c1-12-6-5-7-15-17(12,3)11-9-14(16(20)21)18(15,4)10-8-13(2)19/h6,14-15H,5,7-11H2,1-4H3,(H,20,21)
InChIKeyHTPPATYWLRBHDR-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds4

About 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid

1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid (PubChem CID 162975926) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID162975926
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCC(=O)CCC1(C)C(C(=O)O)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C18H28O3/c1-12-6-5-7-15-17(12,3)11-9-14(16(20)21)18(15,4)10-8-13(2)19/h6,14-15H,5,7-11H2,1-4H3,(H,20,21)
InChIKeyHTPPATYWLRBHDR-UHFFFAOYSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic 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 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid (CID 162975926) is 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid is CC(=O)CCC1(C)C(C(=O)O)CCC2(C)C(C)=CCCC21.
What is the InChIKey of 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is HTPPATYWLRBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-6-5-7-15-17(12,3)11-9-14(16(20)21)18(15,4)10-8-13(2)19/h6,14-15H,5,7-11H2,1-4H3,(H,20,21).
What are the key properties of 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 292.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 162975926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).