(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one

C9H14O3 — CID 143264039

IUPAC(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one
SMILESC/C=C(OC)\C(C(C)=O)=C(/C)O
InChIInChI=1S/C9H14O3/c1-5-8(12-4)9(6(2)10)7(3)11/h5,10H,1-4H3/b8-5+,9-6+
InChIKeyBNXZDMIGKQWFLX-XVYDYJIPSA-N
MW170.21 g/mol
LogP1.96
Rot. Bonds3

About (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one

(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one (PubChem CID 143264039) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one.

Molecular Properties

Compound Name(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one
PubChem CID143264039
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one
SMILESC/C=C(OC)\C(C(C)=O)=C(/C)O
InChIInChI=1S/C9H14O3/c1-5-8(12-4)9(6(2)10)7(3)11/h5,10H,1-4H3/b8-5+,9-6+
InChIKeyBNXZDMIGKQWFLX-XVYDYJIPSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one?
The IUPAC name of (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one (CID 143264039) is (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one.
What is the SMILES notation for (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one?
The canonical SMILES for (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one is C/C=C(OC)\C(C(C)=O)=C(/C)O.
What is the InChIKey of (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one?
The InChIKey is BNXZDMIGKQWFLX-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-8(12-4)9(6(2)10)7(3)11/h5,10H,1-4H3/b8-5+,9-6+.
What are the key properties of (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one?
(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one is sourced from PubChem (CID 143264039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).