ethyl 3-hydroxy-3-phenylhex-4-enoate

C14H18O3 — CID 66650446

IUPACethyl 3-hydroxy-3-phenylhex-4-enoate
SMILESCC=CC(O)(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-3-10-14(16,11-13(15)17-4-2)12-8-6-5-7-9-12/h3,5-10,16H,4,11H2,1-2H3
InChIKeyQCOVJCVLMSIRMD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds5

About ethyl 3-hydroxy-3-phenylhex-4-enoate

ethyl 3-hydroxy-3-phenylhex-4-enoate (PubChem CID 66650446) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-phenylhex-4-enoate
PubChem CID66650446
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 3-hydroxy-3-phenylhex-4-enoate
SMILESCC=CC(O)(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-3-10-14(16,11-13(15)17-4-2)12-8-6-5-7-9-12/h3,5-10,16H,4,11H2,1-2H3
InChIKeyQCOVJCVLMSIRMD-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
CID 11448350
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl (3S)-3-hydroxy-3-phenyl-3-pyridin-2-ylpropanoate
CID 124644619
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-phenylhex-4-enoate?
The IUPAC name of ethyl 3-hydroxy-3-phenylhex-4-enoate (CID 66650446) is ethyl 3-hydroxy-3-phenylhex-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-phenylhex-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-phenylhex-4-enoate is CC=CC(O)(CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-3-phenylhex-4-enoate?
The InChIKey is QCOVJCVLMSIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-10-14(16,11-13(15)17-4-2)12-8-6-5-7-9-12/h3,5-10,16H,4,11H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-phenylhex-4-enoate?
ethyl 3-hydroxy-3-phenylhex-4-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-phenylhex-4-enoate is sourced from PubChem (CID 66650446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).