(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid

C15H20O4 — CID 147266246

IUPAC(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
SMILESC/C=C(\CC(OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C15H20O4/c1-3-13(15(17)18)9-14(11(2)16)19-10-12-7-5-4-6-8-12/h3-8,11,14,16H,9-10H2,1-2H3,(H,17,18)/b13-3+/t11-,14?/m1/s1
InChIKeyCPNVBYGKJWLSDY-SFSXMEKKSA-N
MW264.32 g/mol
LogP2.37
Rot. Bonds7

About (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid

(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid (PubChem CID 147266246) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
PubChem CID147266246
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
SMILESC/C=C(\CC(OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C15H20O4/c1-3-13(15(17)18)9-14(11(2)16)19-10-12-7-5-4-6-8-12/h3-8,11,14,16H,9-10H2,1-2H3,(H,17,18)/b13-3+/t11-,14?/m1/s1
InChIKeyCPNVBYGKJWLSDY-SFSXMEKKSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
CID 158311218
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid?
The IUPAC name of (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid (CID 147266246) is (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid.
What is the SMILES notation for (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid?
The canonical SMILES for (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid is C/C=C(\CC(OCc1ccccc1)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid?
The InChIKey is CPNVBYGKJWLSDY-SFSXMEKKSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-13(15(17)18)9-14(11(2)16)19-10-12-7-5-4-6-8-12/h3-8,11,14,16H,9-10H2,1-2H3,(H,17,18)/b13-3+/t11-,14?/m1/s1.
What are the key properties of (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid?
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid is sourced from PubChem (CID 147266246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).