1-(3,5-dimethoxyphenyl)tridecan-1-one

C21H34O3 — CID 154094399

IUPAC1-(3,5-dimethoxyphenyl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(22)18-15-19(23-2)17-20(16-18)24-3/h15-17H,4-14H2,1-3H3
InChIKeyOBVYUWLXKYPULX-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.20
Rot. Bonds14

About 1-(3,5-dimethoxyphenyl)tridecan-1-one

1-(3,5-dimethoxyphenyl)tridecan-1-one (PubChem CID 154094399) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)tridecan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)tridecan-1-one
PubChem CID154094399
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-(3,5-dimethoxyphenyl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(22)18-15-19(23-2)17-20(16-18)24-3/h15-17H,4-14H2,1-3H3
InChIKeyOBVYUWLXKYPULX-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.20
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)tetradecan-1-one
CID 146007363
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
N,N-dibutyl-3,5-dimethoxybenzamide
CID 4198508

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)tridecan-1-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)tridecan-1-one (CID 154094399) is 1-(3,5-dimethoxyphenyl)tridecan-1-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)tridecan-1-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)tridecan-1-one is CCCCCCCCCCCCC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)tridecan-1-one?
The InChIKey is OBVYUWLXKYPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-21(22)18-15-19(23-2)17-20(16-18)24-3/h15-17H,4-14H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)tridecan-1-one?
1-(3,5-dimethoxyphenyl)tridecan-1-one has a molecular weight of 334.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)tridecan-1-one is sourced from PubChem (CID 154094399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).