[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate

C9H14O3 — CID 88832469

IUPAC[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/CO
InChIInChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5,10H,6-7H2,1-2H3/b4-3+,8-5+
InChIKeyPEYZSOGWHHENHH-SALQQRKASA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds4

About [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate

[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate (PubChem CID 88832469) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
PubChem CID88832469
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/CO
InChIInChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5,10H,6-7H2,1-2H3/b4-3+,8-5+
InChIKeyPEYZSOGWHHENHH-SALQQRKASA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723
3-methylbut-2-enyl acetate
CID 87304509
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
CID 173452291
(2E,4E)-4-methylhepta-2,4-dien-1-ol
CID 10654230
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
CID 169106172

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate (CID 88832469) is [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate is CC(=O)OC/C=C(C)/C=C/CO.
What is the InChIKey of [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate?
The InChIKey is PEYZSOGWHHENHH-SALQQRKASA-N. The full InChI is InChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5,10H,6-7H2,1-2H3/b4-3+,8-5+.
What are the key properties of [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate?
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate is sourced from PubChem (CID 88832469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).