1-(3,5-dimethoxyphenyl)heptadecan-2-one

C25H42O3 — CID 10916163

IUPAC1-(3,5-dimethoxyphenyl)heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27-2)21-25(20-22)28-3/h19-21H,4-18H2,1-3H3
InChIKeyDEWZVDPDIZOIAA-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.30
Rot. Bonds18

About 1-(3,5-dimethoxyphenyl)heptadecan-2-one

1-(3,5-dimethoxyphenyl)heptadecan-2-one (PubChem CID 10916163) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)heptadecan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)heptadecan-2-one
PubChem CID10916163
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name1-(3,5-dimethoxyphenyl)heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27-2)21-25(20-22)28-3/h19-21H,4-18H2,1-3H3
InChIKeyDEWZVDPDIZOIAA-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1,4-dimethoxybenzene;octan-3-one
CID 174621330
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-phenylheptadecan-2-one
CID 12920609
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
1-(4-methylphenyl)undecan-2-one
CID 63409898

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)heptadecan-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)heptadecan-2-one (CID 10916163) is 1-(3,5-dimethoxyphenyl)heptadecan-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)heptadecan-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)heptadecan-2-one is CCCCCCCCCCCCCCCC(=O)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)heptadecan-2-one?
The InChIKey is DEWZVDPDIZOIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27-2)21-25(20-22)28-3/h19-21H,4-18H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)heptadecan-2-one?
1-(3,5-dimethoxyphenyl)heptadecan-2-one has a molecular weight of 390.61 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)heptadecan-2-one is sourced from PubChem (CID 10916163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).