(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one

C17H30O2 — CID 22966988

IUPAC(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
SMILESC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)/C=C/C
InChIInChI=1S/C17H30O2/c1-7-9-10-11-13(3)15(18)14(4)16(19)17(5,6)12-8-2/h7-8,12-15,18H,1,9-11H2,2-6H3/b12-8+
InChIKeyYZKJIVVHMOCALD-XYOKQWHBSA-N
MW266.43 g/mol
LogP4.15
Rot. Bonds9

About (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one

(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one (PubChem CID 22966988) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one.

Molecular Properties

Compound Name(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
PubChem CID22966988
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
SMILESC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)/C=C/C
InChIInChI=1S/C17H30O2/c1-7-9-10-11-13(3)15(18)14(4)16(19)17(5,6)12-8-2/h7-8,12-15,18H,1,9-11H2,2-6H3/b12-8+
InChIKeyYZKJIVVHMOCALD-XYOKQWHBSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one 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 (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The IUPAC name of (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one (CID 22966988) is (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one.
What is the SMILES notation for (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The canonical SMILES for (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one is C=CCCCC(C)C(O)C(C)C(=O)C(C)(C)/C=C/C.
What is the InChIKey of (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The InChIKey is YZKJIVVHMOCALD-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H30O2/c1-7-9-10-11-13(3)15(18)14(4)16(19)17(5,6)12-8-2/h7-8,12-15,18H,1,9-11H2,2-6H3/b12-8+.
What are the key properties of (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one has a molecular weight of 266.43 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one is sourced from PubChem (CID 22966988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).