ethyl 4-hydroxyhex-2-enoate

C8H14O3 — CID 568162

IUPACethyl 4-hydroxyhex-2-enoate
SMILESCCOC(=O)C=CC(O)CC
InChIInChI=1S/C8H14O3/c1-3-7(9)5-6-8(10)11-4-2/h5-7,9H,3-4H2,1-2H3
InChIKeyPLKJBIKBHWNOFH-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About ethyl 4-hydroxyhex-2-enoate

ethyl 4-hydroxyhex-2-enoate (PubChem CID 568162) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 4-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxyhex-2-enoate
PubChem CID568162
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 4-hydroxyhex-2-enoate
SMILESCCOC(=O)C=CC(O)CC
InChIInChI=1S/C8H14O3/c1-3-7(9)5-6-8(10)11-4-2/h5-7,9H,3-4H2,1-2H3
InChIKeyPLKJBIKBHWNOFH-UHFFFAOYSA-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

ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
CID 101021108
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate
CID 123393717
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
CID 132524974
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxyhex-2-enoate?
The IUPAC name of ethyl 4-hydroxyhex-2-enoate (CID 568162) is ethyl 4-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl 4-hydroxyhex-2-enoate?
The canonical SMILES for ethyl 4-hydroxyhex-2-enoate is CCOC(=O)C=CC(O)CC.
What is the InChIKey of ethyl 4-hydroxyhex-2-enoate?
The InChIKey is PLKJBIKBHWNOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)5-6-8(10)11-4-2/h5-7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 4-hydroxyhex-2-enoate?
ethyl 4-hydroxyhex-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 ethyl 4-hydroxyhex-2-enoate is sourced from PubChem (CID 568162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).