ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate

C17H24O4 — CID 101460946

IUPACethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
SMILESCCC[C@@H](O)[C@@H](/C=C/C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-3-8-15(18)16(11-12-17(19)20-4-2)21-13-14-9-6-5-7-10-14/h5-7,9-12,15-16,18H,3-4,8,13H2,1-2H3/b12-11+/t15-,16-/m1/s1
InChIKeyNLTWVOCZRPKPNW-NFGWICIOSA-N
MW292.38 g/mol
LogP2.85
Rot. Bonds9

About ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate

ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate (PubChem CID 101460946) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
PubChem CID101460946
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
SMILESCCC[C@@H](O)[C@@H](/C=C/C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-3-8-15(18)16(11-12-17(19)20-4-2)21-13-14-9-6-5-7-10-14/h5-7,9-12,15-16,18H,3-4,8,13H2,1-2H3/b12-11+/t15-,16-/m1/s1
InChIKeyNLTWVOCZRPKPNW-NFGWICIOSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate (CID 101460946) is ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate is CCC[C@@H](O)[C@@H](/C=C/C(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate?
The InChIKey is NLTWVOCZRPKPNW-NFGWICIOSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-8-15(18)16(11-12-17(19)20-4-2)21-13-14-9-6-5-7-10-14/h5-7,9-12,15-16,18H,3-4,8,13H2,1-2H3/b12-11+/t15-,16-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate?
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate is sourced from PubChem (CID 101460946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).