4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one

C19H28O2 — CID 170157032

IUPAC4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
SMILESCCCCC(C)=CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C19H28O2/c1-4-5-7-16(2)8-6-15-21-19-13-11-18(12-14-19)10-9-17(3)20/h8,11-14H,4-7,9-10,15H2,1-3H3
InChIKeyUDZDOPIWBRCDQT-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.11
Rot. Bonds10

About 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one

4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one (PubChem CID 170157032) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
PubChem CID170157032
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
SMILESCCCCC(C)=CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C19H28O2/c1-4-5-7-16(2)8-6-15-21-19-13-11-18(12-14-19)10-9-17(3)20/h8,11-14H,4-7,9-10,15H2,1-3H3
InChIKeyUDZDOPIWBRCDQT-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
CID 24899892
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
4-(4-hexylphenyl)butan-2-one
CID 67820742
4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one (CID 170157032) is 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one is CCCCC(C)=CCCOc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one?
The InChIKey is UDZDOPIWBRCDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-7-16(2)8-6-15-21-19-13-11-18(12-14-19)10-9-17(3)20/h8,11-14H,4-7,9-10,15H2,1-3H3.
What are the key properties of 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one?
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one has a molecular weight of 288.43 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one is sourced from PubChem (CID 170157032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).