(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid

C9H12O4 — CID 23651309

IUPAC(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid
SMILESC/C=C/C=C(\COC(C)=O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-8(9(11)12)6-13-7(2)10/h3-5H,6H2,1-2H3,(H,11,12)/b4-3+,8-5+
InChIKeyIIOKXVSQSQLJMO-SALQQRKASA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds4

About (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid

(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid (PubChem CID 23651309) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid
PubChem CID23651309
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid
SMILESC/C=C/C=C(\COC(C)=O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-4-5-8(9(11)12)6-13-7(2)10/h3-5H,6H2,1-2H3,(H,11,12)/b4-3+,8-5+
InChIKeyIIOKXVSQSQLJMO-SALQQRKASA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid (CID 23651309) is (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid is C/C=C/C=C(\COC(C)=O)C(=O)O.
What is the InChIKey of (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid?
The InChIKey is IIOKXVSQSQLJMO-SALQQRKASA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-5-8(9(11)12)6-13-7(2)10/h3-5H,6H2,1-2H3,(H,11,12)/b4-3+,8-5+.
What are the key properties of (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid?
(2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(acetyloxymethyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 23651309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).