4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one

C18H28O2 — CID 155189144

IUPAC4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
SMILESCCCOCCCc1ccc(CCC(=O)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-4-13-20-14-5-6-16-7-9-17(10-8-16)11-12-18(19)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyQTLVNIFYNCCHFI-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.20
Rot. Bonds10

About 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one

4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one (PubChem CID 155189144) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
PubChem CID155189144
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
SMILESCCCOCCCc1ccc(CCC(=O)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-4-13-20-14-5-6-16-7-9-17(10-8-16)11-12-18(19)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyQTLVNIFYNCCHFI-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
CID 90089591
1-[4-(3-propoxypropyl)phenyl]ethenol
CID 142097113
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
4-(5-propoxypentyl)phenol
CID 175182886
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990
2-methyl-7-phenylheptan-3-one
CID 13129845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one (CID 155189144) is 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one is CCCOCCCc1ccc(CCC(=O)C(C)C)cc1.
What is the InChIKey of 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one?
The InChIKey is QTLVNIFYNCCHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-13-20-14-5-6-16-7-9-17(10-8-16)11-12-18(19)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one?
4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one has a molecular weight of 276.42 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one is sourced from PubChem (CID 155189144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).