(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol

C7H9BrO2 — CID 171072212

IUPAC(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C(/OC)C(=C)O
InChIInChI=1S/C7H9BrO2/c1-5(8)4-7(10-3)6(2)9/h4,9H,1-2H2,3H3/b7-4+
InChIKeyRLQJZIFYLACNMM-QPJJXVBHSA-N
MW205.05 g/mol
LogP2.50
Rot. Bonds3

About (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol

(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol (PubChem CID 171072212) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
PubChem CID171072212
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C(/OC)C(=C)O
InChIInChI=1S/C7H9BrO2/c1-5(8)4-7(10-3)6(2)9/h4,9H,1-2H2,3H3/b7-4+
InChIKeyRLQJZIFYLACNMM-QPJJXVBHSA-N
XLogP2.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-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

(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol
CID 178055051
(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
CID 142588192
(3E)-2-bromo-3-methoxypenta-1,3-diene
CID 147749518
(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
CID 168943450
N-[(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienyl]nonanamide
CID 154955461
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111
(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
CID 88612999
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405
2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
CID 155697944
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol (CID 171072212) is (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol is C=C(Br)/C=C(/OC)C(=C)O.
What is the InChIKey of (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol?
The InChIKey is RLQJZIFYLACNMM-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-5(8)4-7(10-3)6(2)9/h4,9H,1-2H2,3H3/b7-4+.
What are the key properties of (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol?
(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol has a molecular weight of 205.05 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol is sourced from PubChem (CID 171072212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).