(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol

C20H35BrO3 — CID 135331976

IUPAC(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol
SMILESCCC(C)(O)C(Br)CC/C(C)=C/CC/C=C/COC1CCCCO1
InChIInChI=1S/C20H35BrO3/c1-4-20(3,22)18(21)14-13-17(2)11-7-5-6-9-15-23-19-12-8-10-16-24-19/h6,9,11,18-19,22H,4-5,7-8,10,12-16H2,1-3H3/b9-6+,17-11+
InChIKeyGLRVGWBEQMBAMW-OEMBIGBOSA-N
MW403.40 g/mol
LogP5.52
Rot. Bonds11

About (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol

(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol (PubChem CID 135331976) has the molecular formula C20H35BrO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol.

Molecular Properties

Compound Name(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol
PubChem CID135331976
Molecular FormulaC20H35BrO3
Molecular Weight403.40 g/mol
Exact Mass402.18
IUPAC Name(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol
SMILESCCC(C)(O)C(Br)CC/C(C)=C/CC/C=C/COC1CCCCO1
InChIInChI=1S/C20H35BrO3/c1-4-20(3,22)18(21)14-13-17(2)11-7-5-6-9-15-23-19-12-8-10-16-24-19/h6,9,11,18-19,22H,4-5,7-8,10,12-16H2,1-3H3/b9-6+,17-11+
InChIKeyGLRVGWBEQMBAMW-OEMBIGBOSA-N
XLogP5.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol 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 (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol?
The IUPAC name of (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol (CID 135331976) is (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol.
What is the SMILES notation for (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol?
The canonical SMILES for (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol is CCC(C)(O)C(Br)CC/C(C)=C/CC/C=C/COC1CCCCO1.
What is the InChIKey of (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol?
The InChIKey is GLRVGWBEQMBAMW-OEMBIGBOSA-N. The full InChI is InChI=1S/C20H35BrO3/c1-4-20(3,22)18(21)14-13-17(2)11-7-5-6-9-15-23-19-12-8-10-16-24-19/h6,9,11,18-19,22H,4-5,7-8,10,12-16H2,1-3H3/b9-6+,17-11+.
What are the key properties of (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol?
(7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol has a molecular weight of 403.40 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E)-4-bromo-3,7-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-3-ol is sourced from PubChem (CID 135331976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).