(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate

C13H16O2 — CID 175040689

IUPAC(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate
SMILESC=C1CCC(=C)C2C(OC(C)=O)C=CC12
InChIInChI=1S/C13H16O2/c1-8-4-5-9(2)13-11(8)6-7-12(13)15-10(3)14/h6-7,11-13H,1-2,4-5H2,3H3
InChIKeyJNLXPXHTTHNJMS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.63
Rot. Bonds1

About (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate

(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate (PubChem CID 175040689) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate.

Molecular Properties

Compound Name(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate
PubChem CID175040689
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate
SMILESC=C1CCC(=C)C2C(OC(C)=O)C=CC12
InChIInChI=1S/C13H16O2/c1-8-4-5-9(2)13-11(8)6-7-12(13)15-10(3)14/h6-7,11-13H,1-2,4-5H2,3H3
InChIKeyJNLXPXHTTHNJMS-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate 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 (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate?
The IUPAC name of (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate (CID 175040689) is (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate.
What is the SMILES notation for (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate?
The canonical SMILES for (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate is C=C1CCC(=C)C2C(OC(C)=O)C=CC12.
What is the InChIKey of (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate?
The InChIKey is JNLXPXHTTHNJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-4-5-9(2)13-11(8)6-7-12(13)15-10(3)14/h6-7,11-13H,1-2,4-5H2,3H3.
What are the key properties of (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate?
(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate has a molecular weight of 204.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate is sourced from PubChem (CID 175040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).