[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C16H18O5 — CID 10989900

IUPAC[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESC/C=C/C=C/C(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H18O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h5-9,19H,1-4H3/b6-5+,8-7+
InChIKeyKAHQLTNFJHOWOD-BSWSSELBSA-N
MW290.31 g/mol
LogP2.35
Rot. Bonds4

About [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 10989900) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID10989900
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESC/C=C/C=C/C(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H18O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h5-9,19H,1-4H3/b6-5+,8-7+
InChIKeyKAHQLTNFJHOWOD-BSWSSELBSA-N
XLogP2.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 10989900) is [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is C/C=C/C=C/C(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is KAHQLTNFJHOWOD-BSWSSELBSA-N. The full InChI is InChI=1S/C16H18O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h5-9,19H,1-4H3/b6-5+,8-7+.
What are the key properties of [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 290.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 10989900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).