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

C9H14O3 — CID 99118677

IUPACethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,10H,1,5-6H2,2-3H3/b8-7+
InChIKeyQNSMLYBMOFIZAL-BQYQJAHWSA-N
MW170.21 g/mol
LogP1.96
Rot. Bonds4

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

ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate (PubChem CID 99118677) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
PubChem CID99118677
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/C)O
InChIInChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,10H,1,5-6H2,2-3H3/b8-7+
InChIKeyQNSMLYBMOFIZAL-BQYQJAHWSA-N
XLogP1.96
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 ≤ 51.96
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
3-Ethyl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 71425313
Sibiscolacton
CID 102170498
Angupyrone A
CID 156581429
4-(4-hydroxy-4-methylpent-2-enyl)-2H-furan-5-one
CID 163055837
Ethyl 1,3,5-cycloheptatriene-1-carboxylate
CID 14897398
4-Hydroxy-6-methyl-3-(prop-2-en-1-yl)-2H-pyran-2-one
CID 54714466
Ethyl cyclopenta-1,3-diene-1-carboxylate
CID 517124
ethyl (E)-6-hydroxy-2-methylhex-2-enoate
CID 11715252
2-Butenoic acid, 2-ethyl-, ethyl ester, (E)-
CID 12914701
2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
2,4-diethyl-2H-furan-5-one
CID 68023935

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The IUPAC name of ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate (CID 99118677) is ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate.
What is the SMILES notation for ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The canonical SMILES for ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate is C=CC/C(C(=O)OCC)=C(/C)O.
What is the InChIKey of ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
The InChIKey is QNSMLYBMOFIZAL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,10H,1,5-6H2,2-3H3/b8-7+.
What are the key properties of ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate?
ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate is sourced from PubChem (CID 99118677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).