4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one

C14H18O2 — CID 24695398

IUPAC4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
SMILESC=C(C)COc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C14H18O2/c1-11(2)10-16-14-8-6-13(7-9-14)5-4-12(3)15/h6-9H,1,4-5,10H2,2-3H3
InChIKeyPVRDEEOUTWNJJE-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.16
Rot. Bonds6

About 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one

4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one (PubChem CID 24695398) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
PubChem CID24695398
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
SMILESC=C(C)COc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C14H18O2/c1-11(2)10-16-14-8-6-13(7-9-14)5-4-12(3)15/h6-9H,1,4-5,10H2,2-3H3
InChIKeyPVRDEEOUTWNJJE-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
[4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54793590
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate
CID 53381870
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 60623475
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
N-(2,6-diethylphenyl)-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 7643132
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one (CID 24695398) is 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one is C=C(C)COc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one?
The InChIKey is PVRDEEOUTWNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)10-16-14-8-6-13(7-9-14)5-4-12(3)15/h6-9H,1,4-5,10H2,2-3H3.
What are the key properties of 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one?
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one is sourced from PubChem (CID 24695398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).