2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid

C14H22O2 — CID 144540720

IUPAC2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid
SMILESCC1C=C2[C@H](CC(=O)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C14H22O2/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9/h7,9-12H,3-6,8H2,1-2H3,(H,15,16)/t9?,10-,11+,12+/m1/s1
InChIKeyBKXGQMNJYQVOEH-WSWARRKISA-N
MW222.33 g/mol
LogP3.48
Rot. Bonds2

About 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid

2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid (PubChem CID 144540720) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid
PubChem CID144540720
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid
SMILESCC1C=C2[C@H](CC(=O)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C14H22O2/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9/h7,9-12H,3-6,8H2,1-2H3,(H,15,16)/t9?,10-,11+,12+/m1/s1
InChIKeyBKXGQMNJYQVOEH-WSWARRKISA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic 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 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid (CID 144540720) is 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid is CC1C=C2[C@H](CC(=O)O)CC[C@@H](C)[C@@H]2CC1.
What is the InChIKey of 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid?
The InChIKey is BKXGQMNJYQVOEH-WSWARRKISA-N. The full InChI is InChI=1S/C14H22O2/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9/h7,9-12H,3-6,8H2,1-2H3,(H,15,16)/t9?,10-,11+,12+/m1/s1.
What are the key properties of 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid?
2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid has a molecular weight of 222.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 144540720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).