1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone

C25H30O3 — CID 69472387

IUPAC1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CC=C(C)CCC=C(C)C)c1O
InChIInChI=1S/C25H30O3/c1-18(2)9-8-10-19(3)13-14-23-24(16-15-22(20(4)26)25(23)27)28-17-21-11-6-5-7-12-21/h5-7,9,11-13,15-16,27H,8,10,14,17H2,1-4H3
InChIKeyKMRVGGVCKFDRJF-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.41
Rot. Bonds9

About 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone

1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone (PubChem CID 69472387) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
PubChem CID69472387
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CC=C(C)CCC=C(C)C)c1O
InChIInChI=1S/C25H30O3/c1-18(2)9-8-10-19(3)13-14-23-24(16-15-22(20(4)26)25(23)27)28-17-21-11-6-5-7-12-21/h5-7,9,11-13,15-16,27H,8,10,14,17H2,1-4H3
InChIKeyKMRVGGVCKFDRJF-UHFFFAOYSA-N
XLogP6.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164940293
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzaldehyde;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(methoxymethoxy)benzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-phenylmethoxybenzoic acid;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid;4-(methoxymethoxy)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;4-(methoxymethoxy)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 159754924
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
CID 25253546
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol
CID 100937122

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone (CID 69472387) is 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2)c(CC=C(C)CCC=C(C)C)c1O.
What is the InChIKey of 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
The InChIKey is KMRVGGVCKFDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-18(2)9-8-10-19(3)13-14-23-24(16-15-22(20(4)26)25(23)27)28-17-21-11-6-5-7-12-21/h5-7,9,11-13,15-16,27H,8,10,14,17H2,1-4H3.
What are the key properties of 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone?
1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone has a molecular weight of 378.51 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 69472387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).