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

C16H28O2 — CID 144540719

IUPAC2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane
SMILESCC.CC1C=C2[C@H](CC(=O)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C14H22O2.C2H6/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9;1-2/h7,9-12H,3-6,8H2,1-2H3,(H,15,16);1-2H3/t9?,10-,11+,12+;/m1./s1
InChIKeyFEYCFIBVHHTTGR-RAGCULPGSA-N
MW252.40 g/mol
LogP4.51
Rot. Bonds2

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

2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane (PubChem CID 144540719) has the molecular formula C16H28O2 and a molecular weight of 252.40 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;ethane.

Molecular Properties

Compound Name2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane
PubChem CID144540719
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane
SMILESCC.CC1C=C2[C@H](CC(=O)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C14H22O2.C2H6/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9;1-2/h7,9-12H,3-6,8H2,1-2H3,(H,15,16);1-2H3/t9?,10-,11+,12+;/m1./s1
InChIKeyFEYCFIBVHHTTGR-RAGCULPGSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.51
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;ethane 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;ethane?
The IUPAC name of 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane (CID 144540719) is 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane.
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;ethane?
The canonical SMILES for 2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane is CC.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;ethane?
The InChIKey is FEYCFIBVHHTTGR-RAGCULPGSA-N. The full InChI is InChI=1S/C14H22O2.C2H6/c1-9-3-6-12-10(2)4-5-11(8-14(15)16)13(12)7-9;1-2/h7,9-12H,3-6,8H2,1-2H3,(H,15,16);1-2H3/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;ethane?
2-[(1S,4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]acetic acid;ethane has a molecular weight of 252.40 g/mol, XLogP of 4.51, 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;ethane is sourced from PubChem (CID 144540719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).