(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid

C16H22O3 — CID 54578512

IUPAC(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
SMILESCC(C)[C@H](C/C=C/COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-13(2)15(16(17)18)10-6-7-11-19-12-14-8-4-3-5-9-14/h3-9,13,15H,10-12H2,1-2H3,(H,17,18)/b7-6+/t15-/m0/s1
InChIKeyJUXYLCCJZOVSHO-LFAOLKIESA-N
MW262.35 g/mol
LogP3.51
Rot. Bonds8

About (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid

(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid (PubChem CID 54578512) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
PubChem CID54578512
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
SMILESCC(C)[C@H](C/C=C/COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-13(2)15(16(17)18)10-6-7-11-19-12-14-8-4-3-5-9-14/h3-9,13,15H,10-12H2,1-2H3,(H,17,18)/b7-6+/t15-/m0/s1
InChIKeyJUXYLCCJZOVSHO-LFAOLKIESA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
(Z)-5-[benzyl(dimethyl)silyl]-2-propan-2-ylpent-4-enoic acid
CID 177443047
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
CID 11361881
5-phenylmethoxypent-3-enal
CID 54324259
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
CID 88545061
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
CID 68841276
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
CID 101443894
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569

Frequently Asked Questions

What is the IUPAC name of (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid?
The IUPAC name of (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid (CID 54578512) is (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid.
What is the SMILES notation for (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid?
The canonical SMILES for (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid is CC(C)[C@H](C/C=C/COCc1ccccc1)C(=O)O.
What is the InChIKey of (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid?
The InChIKey is JUXYLCCJZOVSHO-LFAOLKIESA-N. The full InChI is InChI=1S/C16H22O3/c1-13(2)15(16(17)18)10-6-7-11-19-12-14-8-4-3-5-9-14/h3-9,13,15H,10-12H2,1-2H3,(H,17,18)/b7-6+/t15-/m0/s1.
What are the key properties of (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid?
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid is sourced from PubChem (CID 54578512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).