(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid

C14H20O3 — CID 11701440

IUPAC(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)C=C(C(=O)O)C(=O)C[C@@H]12
InChIInChI=1S/C14H20O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,11H,4-7H2,1-3H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyQBZZOUVSXBBDKP-SMDDNHRTSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds1

About (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid

(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid (PubChem CID 11701440) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid
PubChem CID11701440
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)C=C(C(=O)O)C(=O)C[C@@H]12
InChIInChI=1S/C14H20O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,11H,4-7H2,1-3H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyQBZZOUVSXBBDKP-SMDDNHRTSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-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 (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid?
The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid (CID 11701440) is (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid is CC1(C)CCC[C@]2(C)C=C(C(=O)O)C(=O)C[C@@H]12.
What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid?
The InChIKey is QBZZOUVSXBBDKP-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,11H,4-7H2,1-3H3,(H,16,17)/t11-,14+/m0/s1.
What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid?
(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 11701440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).