(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one

C12H16O4 — CID 134893071

IUPAC(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one
SMILESCCCCC#C/C(O)=C(\OC)C(=C=O)OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-10(14)12(16-3)11(9-13)15-2/h14H,4-6H2,1-3H3/b12-10+
InChIKeyCZVZTGCTBAWWOH-ZRDIBKRKSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds5

About (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one

(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one (PubChem CID 134893071) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one.

Molecular Properties

Compound Name(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one
PubChem CID134893071
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one
SMILESCCCCC#C/C(O)=C(\OC)C(=C=O)OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-10(14)12(16-3)11(9-13)15-2/h14H,4-6H2,1-3H3/b12-10+
InChIKeyCZVZTGCTBAWWOH-ZRDIBKRKSA-N
XLogP1.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one?
The IUPAC name of (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one (CID 134893071) is (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one.
What is the SMILES notation for (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one?
The canonical SMILES for (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one is CCCCC#C/C(O)=C(\OC)C(=C=O)OC.
What is the InChIKey of (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one?
The InChIKey is CZVZTGCTBAWWOH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-8-10(14)12(16-3)11(9-13)15-2/h14H,4-6H2,1-3H3/b12-10+.
What are the key properties of (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one?
(3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-hydroxy-2,3-dimethoxydeca-1,3-dien-5-yn-1-one is sourced from PubChem (CID 134893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).