(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol

C8H13BrO2 — CID 163655660

IUPAC(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol
SMILESC=C/C(OC)=C(/O)CC(C)Br
InChIInChI=1S/C8H13BrO2/c1-4-8(11-3)7(10)5-6(2)9/h4,6,10H,1,5H2,2-3H3/b8-7-
InChIKeyIPZOREKJAFEQFR-FPLPWBNLSA-N
MW221.09 g/mol
LogP2.76
Rot. Bonds4

About (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol

(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol (PubChem CID 163655660) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol.

Molecular Properties

Compound Name(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol
PubChem CID163655660
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol
SMILESC=C/C(OC)=C(/O)CC(C)Br
InChIInChI=1S/C8H13BrO2/c1-4-8(11-3)7(10)5-6(2)9/h4,6,10H,1,5H2,2-3H3/b8-7-
InChIKeyIPZOREKJAFEQFR-FPLPWBNLSA-N
XLogP2.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-1,3-dimethoxycyclohexa-1,3-diene
CID 123600138
5-Bromo-3-methoxycyclohexa-1,3-dien-1-ol
CID 134406904
5-Bromo-2-methoxy-6-methylcyclohexa-1,3-dien-1-ol
CID 144205417
4-Bromo-2-methoxycyclohexa-1,3-dien-1-ol
CID 145346858

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol?
The IUPAC name of (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol (CID 163655660) is (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol.
What is the SMILES notation for (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol?
The canonical SMILES for (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol is C=C/C(OC)=C(/O)CC(C)Br.
What is the InChIKey of (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol?
The InChIKey is IPZOREKJAFEQFR-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-4-8(11-3)7(10)5-6(2)9/h4,6,10H,1,5H2,2-3H3/b8-7-.
What are the key properties of (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol?
(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol has a molecular weight of 221.09 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol is sourced from PubChem (CID 163655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).