1-(4-methylphenyl)dodecan-3-one

C19H30O — CID 105086419

IUPAC1-(4-methylphenyl)dodecan-3-one
SMILESCCCCCCCCCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-19(20)16-15-18-13-11-17(2)12-14-18/h11-14H,3-10,15-16H2,1-2H3
InChIKeyGRKAYFGLCXTEDO-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.64
Rot. Bonds11

About 1-(4-methylphenyl)dodecan-3-one

1-(4-methylphenyl)dodecan-3-one (PubChem CID 105086419) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)dodecan-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)dodecan-3-one
PubChem CID105086419
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name1-(4-methylphenyl)dodecan-3-one
SMILESCCCCCCCCCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-19(20)16-15-18-13-11-17(2)12-14-18/h11-14H,3-10,15-16H2,1-2H3
InChIKeyGRKAYFGLCXTEDO-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)nonan-3-one
CID 116605500
1-(4-methylphenyl)undecan-2-one
CID 63409898
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
1-methyl-4-octylbenzene
CID 11052746
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)dodecan-3-one?
The IUPAC name of 1-(4-methylphenyl)dodecan-3-one (CID 105086419) is 1-(4-methylphenyl)dodecan-3-one.
What is the SMILES notation for 1-(4-methylphenyl)dodecan-3-one?
The canonical SMILES for 1-(4-methylphenyl)dodecan-3-one is CCCCCCCCCC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)dodecan-3-one?
The InChIKey is GRKAYFGLCXTEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-19(20)16-15-18-13-11-17(2)12-14-18/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)dodecan-3-one?
1-(4-methylphenyl)dodecan-3-one has a molecular weight of 274.45 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)dodecan-3-one is sourced from PubChem (CID 105086419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).