methyl (E)-4-hydroxyhept-2-enoate

C8H14O3 — CID 14434764

IUPACmethyl (E)-4-hydroxyhept-2-enoate
SMILESCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-7(9)5-6-8(10)11-2/h5-7,9H,3-4H2,1-2H3/b6-5+
InChIKeyNDKPTQNRFWJELN-AATRIKPKSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About methyl (E)-4-hydroxyhept-2-enoate

methyl (E)-4-hydroxyhept-2-enoate (PubChem CID 14434764) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (E)-4-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-hydroxyhept-2-enoate
PubChem CID14434764
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (E)-4-hydroxyhept-2-enoate
SMILESCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-7(9)5-6-8(10)11-2/h5-7,9H,3-4H2,1-2H3/b6-5+
InChIKeyNDKPTQNRFWJELN-AATRIKPKSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12872059
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869350
dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
CID 154115140
methyl 4-hydroxydodeca-2,6-dienoate
CID 71332064
methyl (E)-4-hexyldec-2-enoate
CID 129015528
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
octa-1,3-diene-2,5-diol
CID 141007502
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
CID 10959149

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-hydroxyhept-2-enoate?
The IUPAC name of methyl (E)-4-hydroxyhept-2-enoate (CID 14434764) is methyl (E)-4-hydroxyhept-2-enoate.
What is the SMILES notation for methyl (E)-4-hydroxyhept-2-enoate?
The canonical SMILES for methyl (E)-4-hydroxyhept-2-enoate is CCCC(O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-hydroxyhept-2-enoate?
The InChIKey is NDKPTQNRFWJELN-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-7(9)5-6-8(10)11-2/h5-7,9H,3-4H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-4-hydroxyhept-2-enoate?
methyl (E)-4-hydroxyhept-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-hydroxyhept-2-enoate is sourced from PubChem (CID 14434764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).