ethyl (E)-2-hydroxy-3-methylpent-2-enoate

C8H14O3 — CID 134894868

IUPACethyl (E)-2-hydroxy-3-methylpent-2-enoate
SMILESCCOC(=O)/C(O)=C(/C)CC
InChIInChI=1S/C8H14O3/c1-4-6(3)7(9)8(10)11-5-2/h9H,4-5H2,1-3H3/b7-6+
InChIKeyLQEGRPYUDUKHQJ-VOTSOKGWSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds3

About ethyl (E)-2-hydroxy-3-methylpent-2-enoate

ethyl (E)-2-hydroxy-3-methylpent-2-enoate (PubChem CID 134894868) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl (E)-2-hydroxy-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-hydroxy-3-methylpent-2-enoate
PubChem CID134894868
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl (E)-2-hydroxy-3-methylpent-2-enoate
SMILESCCOC(=O)/C(O)=C(/C)CC
InChIInChI=1S/C8H14O3/c1-4-6(3)7(9)8(10)11-5-2/h9H,4-5H2,1-3H3/b7-6+
InChIKeyLQEGRPYUDUKHQJ-VOTSOKGWSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.79
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'}

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Related Compounds

Sotolone
CID 62835
GlyTouCan:G23138CM
CID 61199
3-Hydroxy-4-methylfuran-2(5H)-one
CID 12799211
4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanone, (-)-
CID 12799212
4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanone, (+)-
CID 5325921
2(5H)-Furanone, 4-hydroxy-3,5-dimethyl-
CID 54698897
Diethyl (2Z)-2-hydroxy-3-methylbut-2-enedioate
CID 54694609
3-ethyl-4-hydroxyfuran-2(5H)-one
CID 67932016
2(5H)-Furanone, 3-hydroxy-4-methyl-5-propyl-
CID 120003
5-Ethyl-3-hydroxy-5-methoxy-4-methyl-2(5H)-furanone
CID 165346519
4-Ethyl-3-hydroxy-5-methyl-2(5H)-furanon
CID 13199939
Diethyl dihydroxymaleate
CID 129801155

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-hydroxy-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-2-hydroxy-3-methylpent-2-enoate (CID 134894868) is ethyl (E)-2-hydroxy-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-hydroxy-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-hydroxy-3-methylpent-2-enoate is CCOC(=O)/C(O)=C(/C)CC.
What is the InChIKey of ethyl (E)-2-hydroxy-3-methylpent-2-enoate?
The InChIKey is LQEGRPYUDUKHQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6(3)7(9)8(10)11-5-2/h9H,4-5H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-2-hydroxy-3-methylpent-2-enoate?
ethyl (E)-2-hydroxy-3-methylpent-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-hydroxy-3-methylpent-2-enoate is sourced from PubChem (CID 134894868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).