ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one

C15H24O2 — CID 142910057

IUPACethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
SMILESCC.COc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C13H18O2.C2H6/c1-10(2)13(14)8-7-11-5-4-6-12(9-11)15-3;1-2/h4-6,9-10H,7-8H2,1-3H3;1-2H3
InChIKeyNZOAIHIVGJONCA-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.88
Rot. Bonds5

About ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one

ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one (PubChem CID 142910057) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Nameethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
PubChem CID142910057
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Nameethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
SMILESCC.COc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C13H18O2.C2H6/c1-10(2)13(14)8-7-11-5-4-6-12(9-11)15-3;1-2/h4-6,9-10H,7-8H2,1-3H3;1-2H3
InChIKeyNZOAIHIVGJONCA-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
(NZ)-N-[1-(3-methoxyphenyl)-4-methylpentan-3-ylidene]hydroxylamine
CID 177423869
4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
CID 126654778
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
CID 103455228
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
CID 167181303
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one?
The IUPAC name of ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one (CID 142910057) is ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one.
What is the SMILES notation for ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one?
The canonical SMILES for ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one is CC.COc1cccc(CCC(=O)C(C)C)c1.
What is the InChIKey of ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one?
The InChIKey is NZOAIHIVGJONCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C2H6/c1-10(2)13(14)8-7-11-5-4-6-12(9-11)15-3;1-2/h4-6,9-10H,7-8H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one?
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one has a molecular weight of 236.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one is sourced from PubChem (CID 142910057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).