3-[(4-methoxyphenyl)methyl]hexadecan-2-one

C24H40O2 — CID 70021103

IUPAC3-[(4-methoxyphenyl)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(21(2)25)20-22-16-18-24(26-3)19-17-22/h16-19,23H,4-15,20H2,1-3H3
InChIKeyWYHDWXWXTYBQLO-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.14
Rot. Bonds16

About 3-[(4-methoxyphenyl)methyl]hexadecan-2-one

3-[(4-methoxyphenyl)methyl]hexadecan-2-one (PubChem CID 70021103) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]hexadecan-2-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]hexadecan-2-one
PubChem CID70021103
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name3-[(4-methoxyphenyl)methyl]hexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(21(2)25)20-22-16-18-24(26-3)19-17-22/h16-19,23H,4-15,20H2,1-3H3
InChIKeyWYHDWXWXTYBQLO-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxyphenyl)methyl]hexadecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
1-(4-methoxyphenyl)-N-methyldecan-2-amine
CID 63416962
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
4-ethyl-2-[(4-methoxyphenyl)methyl]octanoic acid
CID 63402034
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
2-[(4-methoxyphenyl)methyl]hexanediamide
CID 146373725

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]hexadecan-2-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]hexadecan-2-one (CID 70021103) is 3-[(4-methoxyphenyl)methyl]hexadecan-2-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]hexadecan-2-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]hexadecan-2-one is CCCCCCCCCCCCCC(Cc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]hexadecan-2-one?
The InChIKey is WYHDWXWXTYBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(21(2)25)20-22-16-18-24(26-3)19-17-22/h16-19,23H,4-15,20H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]hexadecan-2-one?
3-[(4-methoxyphenyl)methyl]hexadecan-2-one has a molecular weight of 360.58 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]hexadecan-2-one is sourced from PubChem (CID 70021103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).