1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one

C15H22O — CID 64502669

IUPAC1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
SMILESCc1cccc(CCC(=O)C(C)(C)C)c1C
InChIInChI=1S/C15H22O/c1-11-7-6-8-13(12(11)2)9-10-14(16)15(3,4)5/h6-8H,9-10H2,1-5H3
InChIKeyUFCIEUFVSBXFAX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.85
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one

1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one (PubChem CID 64502669) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
PubChem CID64502669
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
SMILESCc1cccc(CCC(=O)C(C)(C)C)c1C
InChIInChI=1S/C15H22O/c1-11-7-6-8-13(12(11)2)9-10-14(16)15(3,4)5/h6-8H,9-10H2,1-5H3
InChIKeyUFCIEUFVSBXFAX-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(2,3-dimethylphenyl)propan-1-one
CID 24726238
1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
CID 161299930
1-cyclobutyl-3-(2,3-dimethylphenyl)propan-1-one
CID 24726267
3-(2,3-dimethylphenyl)-1-(3,4-dimethylphenyl)propan-1-one
CID 24726242
1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
CID 158906021
4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
CID 82184863
1-(2-amino-3-pyridinyl)-4,4-dimethylpentan-3-one
CID 64503842
1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 43370354
1-(2,4-difluorophenyl)-3-(2,3-dimethylphenyl)propan-1-one
CID 24726261
(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one
CID 144972894
3-(2,3-dimethylphenyl)-1-pyrrolidin-2-ylpropan-1-one
CID 82289362
1-[2-[2-(2,3-dimethylphenyl)ethoxy]ethyl]-2,3-dimethylbenzene
CID 139601612

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one (CID 64502669) is 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one is Cc1cccc(CCC(=O)C(C)(C)C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is UFCIEUFVSBXFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-11-7-6-8-13(12(11)2)9-10-14(16)15(3,4)5/h6-8H,9-10H2,1-5H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one?
1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 64502669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).