(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane

C13H21BrO — CID 143510636

IUPAC(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
SMILESC=C/C=C(CBr)\C(=C/C)C(=C)OC.CC
InChIInChI=1S/C11H15BrO.C2H6/c1-5-7-10(8-12)11(6-2)9(3)13-4;1-2/h5-7H,1,3,8H2,2,4H3;1-2H3/b10-7-,11-6-;
InChIKeyYPATYZAOWLMBAB-OSDHDUCRSA-N
MW273.21 g/mol
LogP4.63
Rot. Bonds5

About (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane

(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane (PubChem CID 143510636) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
PubChem CID143510636
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
SMILESC=C/C=C(CBr)\C(=C/C)C(=C)OC.CC
InChIInChI=1S/C11H15BrO.C2H6/c1-5-7-10(8-12)11(6-2)9(3)13-4;1-2/h5-7H,1,3,8H2,2,4H3;1-2H3/b10-7-,11-6-;
InChIKeyYPATYZAOWLMBAB-OSDHDUCRSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.63
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

(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
CID 166167224
(2Z,3E)-3-bromo-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 143124692
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143
ethane;(2E,4Z)-4-ethyl-N-methylhepta-2,4,6-trien-3-amine
CID 156719624
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
CID 144628766
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
CID 178057179
ethane;(3Z,5Z)-5-ethyl-4-propylhepta-1,3,5-triene
CID 143333904
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane?
The IUPAC name of (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane (CID 143510636) is (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane.
What is the SMILES notation for (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane?
The canonical SMILES for (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane is C=C/C=C(CBr)\C(=C/C)C(=C)OC.CC.
What is the InChIKey of (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane?
The InChIKey is YPATYZAOWLMBAB-OSDHDUCRSA-N. The full InChI is InChI=1S/C11H15BrO.C2H6/c1-5-7-10(8-12)11(6-2)9(3)13-4;1-2/h5-7H,1,3,8H2,2,4H3;1-2H3/b10-7-,11-6-;.
What are the key properties of (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane?
(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane has a molecular weight of 273.21 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane is sourced from PubChem (CID 143510636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).