ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate

C16H22O4 — CID 11140421

IUPACethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/CC(O)CCOCc1ccccc1
InChIInChI=1S/C16H22O4/c1-2-20-16(18)10-6-9-15(17)11-12-19-13-14-7-4-3-5-8-14/h3-8,10,15,17H,2,9,11-13H2,1H3/b10-6+
InChIKeySGWGQKIQARQCOC-UXBLZVDNSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds9

About ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate

ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate (PubChem CID 11140421) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
PubChem CID11140421
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/CC(O)CCOCc1ccccc1
InChIInChI=1S/C16H22O4/c1-2-20-16(18)10-6-9-15(17)11-12-19-13-14-7-4-3-5-8-14/h3-8,10,15,17H,2,9,11-13H2,1H3/b10-6+
InChIKeySGWGQKIQARQCOC-UXBLZVDNSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate
CID 133109178
tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate
CID 11559909

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate (CID 11140421) is ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate is CCOC(=O)/C=C/CC(O)CCOCc1ccccc1.
What is the InChIKey of ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate?
The InChIKey is SGWGQKIQARQCOC-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-20-16(18)10-6-9-15(17)11-12-19-13-14-7-4-3-5-8-14/h3-8,10,15,17H,2,9,11-13H2,1H3/b10-6+.
What are the key properties of ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate?
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 11140421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).