methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate

C8H12O3 — CID 99118676

IUPACmethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C8H12O3/c1-4-5-7(6(2)9)8(10)11-3/h4,9H,1,5H2,2-3H3/b7-6+
InChIKeyLVOSVTQDMWGGII-VOTSOKGWSA-N
MW156.18 g/mol
LogP1.57
Rot. Bonds3

About methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate

methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate (PubChem CID 99118676) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
PubChem CID99118676
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OC)=C(/C)O
InChIInChI=1S/C8H12O3/c1-4-5-7(6(2)9)8(10)11-3/h4,9H,1,5H2,2-3H3/b7-6+
InChIKeyLVOSVTQDMWGGII-VOTSOKGWSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
3-Ethyl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 71425313
Sibiscolacton
CID 102170498
4-(4-hydroxy-4-methylpent-2-enyl)-2H-furan-5-one
CID 163055837
Dimethyl 1,4-cyclohexadiene-1,2-dicarboxylate
CID 595881
4-Hydroxy-6-methyl-3-(prop-2-en-1-yl)-2H-pyran-2-one
CID 54714466
2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
methyl (E)-2-ethylpent-2-enoate
CID 9989359
Methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate
CID 54720249
methyl (Z)-2-ethylpent-2-enoate
CID 87816751
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The IUPAC name of methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate (CID 99118676) is methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate.
What is the SMILES notation for methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The canonical SMILES for methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate is C=CC/C(C(=O)OC)=C(/C)O.
What is the InChIKey of methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The InChIKey is LVOSVTQDMWGGII-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-7(6(2)9)8(10)11-3/h4,9H,1,5H2,2-3H3/b7-6+.
What are the key properties of methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate 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 methyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate is sourced from PubChem (CID 99118676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).