4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one

C21H26O2 — CID 82184863

IUPAC4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
SMILESCc1ccccc1COc1ccc(CCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O2/c1-16-7-5-6-8-18(16)15-23-19-12-9-17(10-13-19)11-14-20(22)21(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3
InChIKeyDBKMCLGELSXGDN-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.12
Rot. Bonds6

About 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one

4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one (PubChem CID 82184863) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
PubChem CID82184863
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
SMILESCc1ccccc1COc1ccc(CCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O2/c1-16-7-5-6-8-18(16)15-23-19-12-9-17(10-13-19)11-14-20(22)21(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3
InChIKeyDBKMCLGELSXGDN-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 16775885
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
N-(2-hydroxyethyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 111112371
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527
1-[4-[(2-methylphenyl)methoxy]phenyl]propan-2-ol
CID 115496013
ethyl 2-hydroxy-2-[4-[(2-methylphenyl)methoxy]phenyl]propanoate
CID 54001053
4-[(2-methylphenyl)methoxy]benzohydrazide
CID 17349910
1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
CID 64502669
[(E)-[4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110338795
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one (CID 82184863) is 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one is Cc1ccccc1COc1ccc(CCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one?
The InChIKey is DBKMCLGELSXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-16-7-5-6-8-18(16)15-23-19-12-9-17(10-13-19)11-14-20(22)21(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one?
4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one has a molecular weight of 310.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one is sourced from PubChem (CID 82184863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).