(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane

C9H15BrO — CID 143693486

IUPAC(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
SMILESC=C(C)/C=C(/Br)C(=C)O.CC
InChIInChI=1S/C7H9BrO.C2H6/c1-5(2)4-7(8)6(3)9;1-2/h4,9H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyQTZTTWPLVZINIF-KQGICBIGSA-N
MW219.12 g/mol
LogP3.94
Rot. Bonds2

About (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane

(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane (PubChem CID 143693486) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane.

Molecular Properties

Compound Name(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
PubChem CID143693486
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
SMILESC=C(C)/C=C(/Br)C(=C)O.CC
InChIInChI=1S/C7H9BrO.C2H6/c1-5(2)4-7(8)6(3)9;1-2/h4,9H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyQTZTTWPLVZINIF-KQGICBIGSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
CID 144892135
3-(2-methylprop-2-enylidene)penta-1,4-diene-2,4-diol
CID 142358246
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine
CID 145268848
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
CID 144637545
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518

Frequently Asked Questions

What is the IUPAC name of (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane?
The IUPAC name of (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane (CID 143693486) is (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane.
What is the SMILES notation for (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane?
The canonical SMILES for (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane is C=C(C)/C=C(/Br)C(=C)O.CC.
What is the InChIKey of (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane?
The InChIKey is QTZTTWPLVZINIF-KQGICBIGSA-N. The full InChI is InChI=1S/C7H9BrO.C2H6/c1-5(2)4-7(8)6(3)9;1-2/h4,9H,1,3H2,2H3;1-2H3/b7-4+;.
What are the key properties of (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane?
(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane has a molecular weight of 219.12 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane is sourced from PubChem (CID 143693486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).