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

C8H15BrO — CID 166167224

IUPAC(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
SMILESC=C(OC)/C(Br)=C\C.CC
InChIInChI=1S/C6H9BrO.C2H6/c1-4-6(7)5(2)8-3;1-2/h4H,2H2,1,3H3;1-2H3/b6-4+;
InChIKeyGSNFOGHDBOFOSF-CVDVRWGVSA-N
MW207.11 g/mol
LogP3.47
Rot. Bonds2

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

(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane (PubChem CID 166167224) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane.

Molecular Properties

Compound Name(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
PubChem CID166167224
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
SMILESC=C(OC)/C(Br)=C\C.CC
InChIInChI=1S/C6H9BrO.C2H6/c1-4-6(7)5(2)8-3;1-2/h4H,2H2,1,3H3;1-2H3/b6-4+;
InChIKeyGSNFOGHDBOFOSF-CVDVRWGVSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 53.47
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

N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine
CID 139576198
(3E)-2-bromo-3-methoxypenta-1,3-diene
CID 147749518
methyl (Z)-2-bromobut-2-enoate
CID 6372571
(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
CID 143510636
(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
CID 168943450
(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene
CID 89105277
ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893
(4E,5E)-5-bromo-4-ethylidene-3-methylidenehepta-1,5-diene
CID 156799565
(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine
CID 143085247
2-methoxypenta-1,3-dien-3-yl phosphanylformate
CID 90916545
(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657

Frequently Asked Questions

What is the IUPAC name of (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane?
The IUPAC name of (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane (CID 166167224) is (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane.
What is the SMILES notation for (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane?
The canonical SMILES for (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane is C=C(OC)/C(Br)=C\C.CC.
What is the InChIKey of (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane?
The InChIKey is GSNFOGHDBOFOSF-CVDVRWGVSA-N. The full InChI is InChI=1S/C6H9BrO.C2H6/c1-4-6(7)5(2)8-3;1-2/h4H,2H2,1,3H3;1-2H3/b6-4+;.
What are the key properties of (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane?
(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane has a molecular weight of 207.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-bromo-2-methoxypenta-1,3-diene;ethane is sourced from PubChem (CID 166167224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).