1-(3-methoxyphenyl)tetradecan-1-one

C21H34O2 — CID 146007363

IUPAC1-(3-methoxyphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-21(22)19-15-14-16-20(18-19)23-2/h14-16,18H,3-13,17H2,1-2H3
InChIKeyWTTNNDQGEUKHEP-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.58
Rot. Bonds14

About 1-(3-methoxyphenyl)tetradecan-1-one

1-(3-methoxyphenyl)tetradecan-1-one (PubChem CID 146007363) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)tetradecan-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)tetradecan-1-one
PubChem CID146007363
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-(3-methoxyphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-21(22)19-15-14-16-20(18-19)23-2/h14-16,18H,3-13,17H2,1-2H3
InChIKeyWTTNNDQGEUKHEP-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
3-methoxy-N-octadecanoylbenzamide
CID 142668969
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
CID 64640337
1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
3-methoxy-N-tridecylbenzamide
CID 139819898

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)tetradecan-1-one?
The IUPAC name of 1-(3-methoxyphenyl)tetradecan-1-one (CID 146007363) is 1-(3-methoxyphenyl)tetradecan-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)tetradecan-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)tetradecan-1-one?
The InChIKey is WTTNNDQGEUKHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-21(22)19-15-14-16-20(18-19)23-2/h14-16,18H,3-13,17H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)tetradecan-1-one?
1-(3-methoxyphenyl)tetradecan-1-one has a molecular weight of 318.50 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)tetradecan-1-one is sourced from PubChem (CID 146007363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).