1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

C13H20O3 — CID 123810542

IUPAC1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CCC2(C)C(OCCO)CCC12
InChIInChI=1S/C13H20O3/c1-9-10-3-4-12(16-8-7-14)13(10,2)6-5-11(9)15/h10,12,14H,1,3-8H2,2H3
InChIKeyJWADPVOVOKERDT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.70
Rot. Bonds3

About 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 123810542) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID123810542
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CCC2(C)C(OCCO)CCC12
InChIInChI=1S/C13H20O3/c1-9-10-3-4-12(16-8-7-14)13(10,2)6-5-11(9)15/h10,12,14H,1,3-8H2,2H3
InChIKeyJWADPVOVOKERDT-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (CID 123810542) is 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is C=C1C(=O)CCC2(C)C(OCCO)CCC12.
What is the InChIKey of 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is JWADPVOVOKERDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-10-3-4-12(16-8-7-14)13(10,2)6-5-11(9)15/h10,12,14H,1,3-8H2,2H3.
What are the key properties of 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 224.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 123810542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).