(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol

C9H15BrO2 — CID 166942881

IUPAC(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
SMILESCC/C(O)=C(Br)\C=C(/CC)OC
InChIInChI=1S/C9H15BrO2/c1-4-7(12-3)6-8(10)9(11)5-2/h6,11H,4-5H2,1-3H3/b7-6+,9-8-
InChIKeyWVUTYHBGUUTBGR-MUIOLIGRSA-N
MW235.12 g/mol
LogP3.50
Rot. Bonds4

About (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol

(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol (PubChem CID 166942881) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol.

Molecular Properties

Compound Name(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
PubChem CID166942881
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
SMILESCC/C(O)=C(Br)\C=C(/CC)OC
InChIInChI=1S/C9H15BrO2/c1-4-7(12-3)6-8(10)9(11)5-2/h6,11H,4-5H2,1-3H3/b7-6+,9-8-
InChIKeyWVUTYHBGUUTBGR-MUIOLIGRSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3Z)-4-bromo-6-methylhepta-3,5-dien-3-ol
CID 166942927
(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid
CID 121242416
(4E)-3,5-dimethoxy-2-methylhepta-2,4-diene
CID 142272452
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
(2Z,4E,6E)-5,7-dimethoxynona-2,4,6-triene
CID 143436311
1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine
CID 146336569
3-methoxypent-2-enedioic acid
CID 86011063
(Z)-3-methoxy-5,6-dimethylhept-3-ene
CID 143080239
(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol
CID 143901449
N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide
CID 163806945

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol?
The IUPAC name of (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol (CID 166942881) is (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol.
What is the SMILES notation for (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol?
The canonical SMILES for (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol is CC/C(O)=C(Br)\C=C(/CC)OC.
What is the InChIKey of (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol?
The InChIKey is WVUTYHBGUUTBGR-MUIOLIGRSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-4-7(12-3)6-8(10)9(11)5-2/h6,11H,4-5H2,1-3H3/b7-6+,9-8-.
What are the key properties of (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol?
(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol has a molecular weight of 235.12 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol is sourced from PubChem (CID 166942881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).