3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid

C16H26O2 — CID 164622803

IUPAC3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
SMILESCCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O
InChIInChI=1S/C16H26O2/c1-3-5-13-12(7-8-15(17)18)9-11-16(2)10-4-6-14(13)16/h12H,3-11H2,1-2H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyCEQGSFZQODQELE-LRDDRELGSA-N
MW250.38 g/mol
LogP4.55
Rot. Bonds5

About 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid

3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid (PubChem CID 164622803) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
PubChem CID164622803
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
SMILESCCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O
InChIInChI=1S/C16H26O2/c1-3-5-13-12(7-8-15(17)18)9-11-16(2)10-4-6-14(13)16/h12H,3-11H2,1-2H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyCEQGSFZQODQELE-LRDDRELGSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
1,3,4-Trimethylcyclohex-3-ene-1-carboxylic acid
CID 85968414
Isozizanoic acid
CID 27749
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclopentyl)-
CID 206760
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
13-Hydroxy-7-deoxypaneolilludinic acid
CID 168287966
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
Paneolic acid
CID 11230843
4-(4-Methyl-3-pentenyl)-3-cyclohexen-1-carboxylic acid
CID 15745074
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The IUPAC name of 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid (CID 164622803) is 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid.
What is the SMILES notation for 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The canonical SMILES for 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid is CCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The InChIKey is CEQGSFZQODQELE-LRDDRELGSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-13-12(7-8-15(17)18)9-11-16(2)10-4-6-14(13)16/h12H,3-11H2,1-2H3,(H,17,18)/t12-,16-/m0/s1.
What are the key properties of 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid has a molecular weight of 250.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid is sourced from PubChem (CID 164622803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).