1-(2-ethoxy-5-methylphenyl)nonan-1-one

C18H28O2 — CID 65447426

IUPAC1-(2-ethoxy-5-methylphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(C)ccc1OCC
InChIInChI=1S/C18H28O2/c1-4-6-7-8-9-10-11-17(19)16-14-15(3)12-13-18(16)20-5-2/h12-14H,4-11H2,1-3H3
InChIKeyYBMQFAGNQYHHFQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.33
Rot. Bonds10

About 1-(2-ethoxy-5-methylphenyl)nonan-1-one

1-(2-ethoxy-5-methylphenyl)nonan-1-one (PubChem CID 65447426) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methylphenyl)nonan-1-one.

Molecular Properties

Compound Name1-(2-ethoxy-5-methylphenyl)nonan-1-one
PubChem CID65447426
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(2-ethoxy-5-methylphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(C)ccc1OCC
InChIInChI=1S/C18H28O2/c1-4-6-7-8-9-10-11-17(19)16-14-15(3)12-13-18(16)20-5-2/h12-14H,4-11H2,1-3H3
InChIKeyYBMQFAGNQYHHFQ-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.33
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-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
5-methyl-2-nonoxybenzoic acid
CID 63463067
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(2-ethoxy-5-methylphenyl)-2-ethylhexan-1-one
CID 55196017
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
(2,5-dimethylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496404

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methylphenyl)nonan-1-one?
The IUPAC name of 1-(2-ethoxy-5-methylphenyl)nonan-1-one (CID 65447426) is 1-(2-ethoxy-5-methylphenyl)nonan-1-one.
What is the SMILES notation for 1-(2-ethoxy-5-methylphenyl)nonan-1-one?
The canonical SMILES for 1-(2-ethoxy-5-methylphenyl)nonan-1-one is CCCCCCCCC(=O)c1cc(C)ccc1OCC.
What is the InChIKey of 1-(2-ethoxy-5-methylphenyl)nonan-1-one?
The InChIKey is YBMQFAGNQYHHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-6-7-8-9-10-11-17(19)16-14-15(3)12-13-18(16)20-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(2-ethoxy-5-methylphenyl)nonan-1-one?
1-(2-ethoxy-5-methylphenyl)nonan-1-one has a molecular weight of 276.42 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methylphenyl)nonan-1-one is sourced from PubChem (CID 65447426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).