1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone

C19H26O3 — CID 101016433

IUPAC1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(CO)=C[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C19H26O3/c1-15(21)19-10-9-17(13-20)12-18(19)8-5-11-22-14-16-6-3-2-4-7-16/h2-4,6-7,12,18-20H,5,8-11,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyBIKPABGOIONPGB-MOPGFXCFSA-N
MW302.41 g/mol
LogP3.52
Rot. Bonds8

About 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone

1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 101016433) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone
PubChem CID101016433
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(CO)=C[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C19H26O3/c1-15(21)19-10-9-17(13-20)12-18(19)8-5-11-22-14-16-6-3-2-4-7-16/h2-4,6-7,12,18-20H,5,8-11,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyBIKPABGOIONPGB-MOPGFXCFSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone
CID 11007418
acetic acid;butoxymethylbenzene
CID 139463153
acetic acid;phenylmethoxymethylbenzene
CID 175214238
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
[(5R)-5-(2-phenylmethoxyethyl)cyclohexen-1-yl]methanol
CID 124514972
2-(3-chlorocyclopenten-1-yl)ethoxymethylbenzene
CID 130537389
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
methyl 8-phenylmethoxyoctanoate
CID 562206
4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 123315734

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone (CID 101016433) is 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CCC(CO)=C[C@H]1CCCOCc1ccccc1.
What is the InChIKey of 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is BIKPABGOIONPGB-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H26O3/c1-15(21)19-10-9-17(13-20)12-18(19)8-5-11-22-14-16-6-3-2-4-7-16/h2-4,6-7,12,18-20H,5,8-11,13-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone?
1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 302.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 101016433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).