ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate

C9H14O3 — CID 56600714

IUPACethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)CO
InChIInChI=1S/C9H14O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-6,10H,3,7H2,1-2H3/b6-4+,8-5+
InChIKeyDUOQQPAZECJQAT-HLQBBKRNSA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds4

About ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate

ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate (PubChem CID 56600714) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
PubChem CID56600714
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)CO
InChIInChI=1S/C9H14O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-6,10H,3,7H2,1-2H3/b6-4+,8-5+
InChIKeyDUOQQPAZECJQAT-HLQBBKRNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
CID 131886050
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
ethyl hepta-2,4-dienoate
CID 54483010
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate
CID 132851303
ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
CID 59841428

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate (CID 56600714) is ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate is CCOC(=O)/C=C/C=C(\C)CO.
What is the InChIKey of ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate?
The InChIKey is DUOQQPAZECJQAT-HLQBBKRNSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-6,10H,3,7H2,1-2H3/b6-4+,8-5+.
What are the key properties of ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate?
ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate 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 ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 56600714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).