3-(bromomethyl)-4-methoxypenta-1,3-diene

C7H11BrO — CID 123418656

IUPAC3-(bromomethyl)-4-methoxypenta-1,3-diene
SMILESC=CC(CBr)=C(C)OC
InChIInChI=1S/C7H11BrO/c1-4-7(5-8)6(2)9-3/h4H,1,5H2,2-3H3
InChIKeyUNIMSYPYSNEMLZ-UHFFFAOYSA-N
MW191.07 g/mol
LogP2.49
Rot. Bonds3

About 3-(bromomethyl)-4-methoxypenta-1,3-diene

3-(bromomethyl)-4-methoxypenta-1,3-diene (PubChem CID 123418656) has the molecular formula C7H11BrO and a molecular weight of 191.07 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methoxypenta-1,3-diene.

Molecular Properties

Compound Name3-(bromomethyl)-4-methoxypenta-1,3-diene
PubChem CID123418656
Molecular FormulaC7H11BrO
Molecular Weight191.07 g/mol
Exact Mass190.00
IUPAC Name3-(bromomethyl)-4-methoxypenta-1,3-diene
SMILESC=CC(CBr)=C(C)OC
InChIInChI=1S/C7H11BrO/c1-4-7(5-8)6(2)9-3/h4H,1,5H2,2-3H3
InChIKeyUNIMSYPYSNEMLZ-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

ethane;(2Z)-2-ethenyl-3-methoxy-4-methylpenta-2,4-dien-1-amine
CID 142547594
(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
CID 145134007
(3Z,5Z)-5,6-dimethoxyhepta-1,3,5-triene
CID 89381368
ethane;(3E)-4-ethenyl-3-methoxy-7-methylocta-1,3-diene
CID 145360237
(2-ethenyl-1-methoxy-4-methylpenta-1,4-dienoxy)-trimethylsilane
CID 71324080
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
(E)-N-methoxybut-3-en-2-imine
CID 142905738
ethane;(Z)-2-methoxy-3-methylpent-2-ene
CID 144825663
1,1-dimethoxy-2-methylbuta-1,3-diene
CID 11116083
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
(2Z,5E)-3-ethenyl-5-methylhepta-2,5-dien-2-amine
CID 166837247

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methoxypenta-1,3-diene?
The IUPAC name of 3-(bromomethyl)-4-methoxypenta-1,3-diene (CID 123418656) is 3-(bromomethyl)-4-methoxypenta-1,3-diene.
What is the SMILES notation for 3-(bromomethyl)-4-methoxypenta-1,3-diene?
The canonical SMILES for 3-(bromomethyl)-4-methoxypenta-1,3-diene is C=CC(CBr)=C(C)OC.
What is the InChIKey of 3-(bromomethyl)-4-methoxypenta-1,3-diene?
The InChIKey is UNIMSYPYSNEMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO/c1-4-7(5-8)6(2)9-3/h4H,1,5H2,2-3H3.
What are the key properties of 3-(bromomethyl)-4-methoxypenta-1,3-diene?
3-(bromomethyl)-4-methoxypenta-1,3-diene has a molecular weight of 191.07 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methoxypenta-1,3-diene is sourced from PubChem (CID 123418656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).