methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate

C16H22O4 — CID 11832740

IUPACmethyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCCCO)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-19-16(18)11-10-15(9-5-6-12-17)20-13-14-7-3-2-4-8-14/h2-4,7-8,10-11,15,17H,5-6,9,12-13H2,1H3/b11-10+/t15-/m1/s1
InChIKeyRNTZZLFCDCTMNO-AUECHBEKSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds9

About methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate

methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate (PubChem CID 11832740) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
PubChem CID11832740
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCCCO)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-19-16(18)11-10-15(9-5-6-12-17)20-13-14-7-3-2-4-8-14/h2-4,7-8,10-11,15,17H,5-6,9,12-13H2,1H3/b11-10+/t15-/m1/s1
InChIKeyRNTZZLFCDCTMNO-AUECHBEKSA-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

methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
4-phenylmethoxyhex-5-en-1-ol
CID 25098808
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
CID 10913862
methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
CID 10449166
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate?
The IUPAC name of methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate (CID 11832740) is methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate.
What is the SMILES notation for methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate?
The canonical SMILES for methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate is COC(=O)/C=C/[C@@H](CCCCO)OCc1ccccc1.
What is the InChIKey of methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate?
The InChIKey is RNTZZLFCDCTMNO-AUECHBEKSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)11-10-15(9-5-6-12-17)20-13-14-7-3-2-4-8-14/h2-4,7-8,10-11,15,17H,5-6,9,12-13H2,1H3/b11-10+/t15-/m1/s1.
What are the key properties of methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate?
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-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 methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate is sourced from PubChem (CID 11832740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).