ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate

C8H12O3 — CID 54721321

IUPACethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
SMILESC=C/C(O)=C(\C)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,9H,1,5H2,2-3H3/b7-6-
InChIKeyYNSGQFWCKNELPW-SREVYHEPSA-N
MW156.18 g/mol
LogP1.57
Rot. Bonds3

About ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate

ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate (PubChem CID 54721321) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
PubChem CID54721321
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
SMILESC=C/C(O)=C(\C)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,9H,1,5H2,2-3H3/b7-6-
InChIKeyYNSGQFWCKNELPW-SREVYHEPSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl acetate;prop-2-enoic acid
CID 87362107
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-ethenylbut-2-enoate
CID 123198246
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
ethyl 2-methylprop-2-enoate
CID 130475774
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate (CID 54721321) is ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate is C=C/C(O)=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The InChIKey is YNSGQFWCKNELPW-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(9)6(3)8(10)11-5-2/h4,9H,1,5H2,2-3H3/b7-6-.
What are the key properties of ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate has a molecular weight of 156.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 54721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).