(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol

C8H11BrO — CID 88945187

IUPAC(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol
SMILESC=C(C)/C(O)=C(Br)\C=C/C
InChIInChI=1S/C8H11BrO/c1-4-5-7(9)8(10)6(2)3/h4-5,10H,2H2,1,3H3/b5-4-,8-7-
InChIKeyLIQZNZRIDFQVNP-UTOQUPLUSA-N
MW203.08 g/mol
LogP3.30
Rot. Bonds2

About (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol

(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol (PubChem CID 88945187) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol
PubChem CID88945187
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol
SMILESC=C(C)/C(O)=C(Br)\C=C/C
InChIInChI=1S/C8H11BrO/c1-4-5-7(9)8(10)6(2)3/h4-5,10H,2H2,1,3H3/b5-4-,8-7-
InChIKeyLIQZNZRIDFQVNP-UTOQUPLUSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol?
The IUPAC name of (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol (CID 88945187) is (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol?
The canonical SMILES for (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol is C=C(C)/C(O)=C(Br)\C=C/C.
What is the InChIKey of (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol?
The InChIKey is LIQZNZRIDFQVNP-UTOQUPLUSA-N. The full InChI is InChI=1S/C8H11BrO/c1-4-5-7(9)8(10)6(2)3/h4-5,10H,2H2,1,3H3/b5-4-,8-7-.
What are the key properties of (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol?
(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol has a molecular weight of 203.08 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol is sourced from PubChem (CID 88945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).