1-[2,4-di(propan-2-yl)phenyl]octan-1-one

C20H32O — CID 63492659

IUPAC1-[2,4-di(propan-2-yl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H32O/c1-6-7-8-9-10-11-20(21)18-13-12-17(15(2)3)14-19(18)16(4)5/h12-16H,6-11H2,1-5H3
InChIKeyLLCIGJWFTQWNHZ-UHFFFAOYSA-N
MW288.48 g/mol
LogP6.48
Rot. Bonds9

About 1-[2,4-di(propan-2-yl)phenyl]octan-1-one

1-[2,4-di(propan-2-yl)phenyl]octan-1-one (PubChem CID 63492659) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)phenyl]octan-1-one
PubChem CID63492659
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name1-[2,4-di(propan-2-yl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H32O/c1-6-7-8-9-10-11-20(21)18-13-12-17(15(2)3)14-19(18)16(4)5/h12-16H,6-11H2,1-5H3
InChIKeyLLCIGJWFTQWNHZ-UHFFFAOYSA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
CID 58626423
4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 65298257
1-[2,4-di(propan-2-yl)phenyl]heptan-1-ol
CID 114753381
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one
CID 70489173
1-[2,4-di(propan-2-yl)phenyl]hexan-1-ol
CID 63427128
N'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhexanehydrazide
CID 2213229
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
[5-oxo-5-[2,4,6-tri(propan-2-yl)phenyl]pentyl]phosphanide
CID 141022839

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]octan-1-one?
The IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]octan-1-one (CID 63492659) is 1-[2,4-di(propan-2-yl)phenyl]octan-1-one.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)phenyl]octan-1-one?
The canonical SMILES for 1-[2,4-di(propan-2-yl)phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-[2,4-di(propan-2-yl)phenyl]octan-1-one?
The InChIKey is LLCIGJWFTQWNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-6-7-8-9-10-11-20(21)18-13-12-17(15(2)3)14-19(18)16(4)5/h12-16H,6-11H2,1-5H3.
What are the key properties of 1-[2,4-di(propan-2-yl)phenyl]octan-1-one?
1-[2,4-di(propan-2-yl)phenyl]octan-1-one has a molecular weight of 288.48 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)phenyl]octan-1-one is sourced from PubChem (CID 63492659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).