4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one

C16H24O2 — CID 114285005

IUPAC4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
SMILESCc1cccc(OCCC(=O)C(C)CC(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)10-14(4)16(17)8-9-18-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3
InChIKeyLRYUSRBYZUBMNY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds7

About 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one

4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one (PubChem CID 114285005) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one.

Molecular Properties

Compound Name4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
PubChem CID114285005
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
SMILESCc1cccc(OCCC(=O)C(C)CC(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)10-14(4)16(17)8-9-18-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3
InChIKeyLRYUSRBYZUBMNY-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(3-methylphenoxy)hexan-3-one
CID 105119467
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
6-methyl-1-(3-methylphenoxy)heptan-3-ol
CID 105085561
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N,N-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 78818766
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenoxy)propanamide
CID 2469859

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one?
The IUPAC name of 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one (CID 114285005) is 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one.
What is the SMILES notation for 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one?
The canonical SMILES for 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one is Cc1cccc(OCCC(=O)C(C)CC(C)C)c1.
What is the InChIKey of 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one?
The InChIKey is LRYUSRBYZUBMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)10-14(4)16(17)8-9-18-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3.
What are the key properties of 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one?
4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one has a molecular weight of 248.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one is sourced from PubChem (CID 114285005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).