(3E)-2-bromo-3-methoxypenta-1,3-diene

C6H9BrO — CID 147749518

IUPAC(3E)-2-bromo-3-methoxypenta-1,3-diene
SMILESC=C(Br)/C(=C\C)OC
InChIInChI=1S/C6H9BrO/c1-4-6(8-3)5(2)7/h4H,2H2,1,3H3/b6-4+
InChIKeyHBXUNQXTIWUXAD-GQCTYLIASA-N
MW177.04 g/mol
LogP2.45
Rot. Bonds2

About (3E)-2-bromo-3-methoxypenta-1,3-diene

(3E)-2-bromo-3-methoxypenta-1,3-diene (PubChem CID 147749518) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is (3E)-2-bromo-3-methoxypenta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-bromo-3-methoxypenta-1,3-diene
PubChem CID147749518
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name(3E)-2-bromo-3-methoxypenta-1,3-diene
SMILESC=C(Br)/C(=C\C)OC
InChIInChI=1S/C6H9BrO/c1-4-6(8-3)5(2)7/h4H,2H2,1,3H3/b6-4+
InChIKeyHBXUNQXTIWUXAD-GQCTYLIASA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
CID 166167224
N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine
CID 139576198
(4Z,6E)-6-methoxy-5-methyl-3-methylideneocta-4,6-dienenitrile
CID 118303930
(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
CID 139376911
(3Z)-2-bromo-3-methylpenta-1,3-diene;ethene
CID 144646634
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
[(3E)-3-methoxyhexa-1,3-dien-2-yl]diazene
CID 166783383
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
CID 145152774
2-methoxypenta-1,3-dien-3-yl phosphanylformate
CID 90916545
(E,2E)-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enal
CID 176567543

Frequently Asked Questions

What is the IUPAC name of (3E)-2-bromo-3-methoxypenta-1,3-diene?
The IUPAC name of (3E)-2-bromo-3-methoxypenta-1,3-diene (CID 147749518) is (3E)-2-bromo-3-methoxypenta-1,3-diene.
What is the SMILES notation for (3E)-2-bromo-3-methoxypenta-1,3-diene?
The canonical SMILES for (3E)-2-bromo-3-methoxypenta-1,3-diene is C=C(Br)/C(=C\C)OC.
What is the InChIKey of (3E)-2-bromo-3-methoxypenta-1,3-diene?
The InChIKey is HBXUNQXTIWUXAD-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9BrO/c1-4-6(8-3)5(2)7/h4H,2H2,1,3H3/b6-4+.
What are the key properties of (3E)-2-bromo-3-methoxypenta-1,3-diene?
(3E)-2-bromo-3-methoxypenta-1,3-diene has a molecular weight of 177.04 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-3-methoxypenta-1,3-diene is sourced from PubChem (CID 147749518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).