cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one

C37H52O2 — CID 159235371

IUPACcumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C.CC(C)c1ccccc1
InChIInChI=1S/2C14H20O.C9H12/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4;1-10(2)9-12-7-5-6-8-13(12)14(15)11(3)4;1-8(2)9-6-4-3-5-7-9/h2*5-8,10-11H,9H2,1-4H3;3-8H,1-2H3
InChIKeyKTKCUIXLVLNPKG-UHFFFAOYSA-N
MW528.82 g/mol
LogP10.26
Rot. Bonds9

About cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one

cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one (PubChem CID 159235371) has the molecular formula C37H52O2 and a molecular weight of 528.82 g/mol. Its IUPAC name is cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one.

Molecular Properties

Compound Namecumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
PubChem CID159235371
Molecular FormulaC37H52O2
Molecular Weight528.82 g/mol
Exact Mass528.40
IUPAC Namecumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C.CC(C)c1ccccc1
InChIInChI=1S/2C14H20O.C9H12/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4;1-10(2)9-12-7-5-6-8-13(12)14(15)11(3)4;1-8(2)9-6-4-3-5-7-9/h2*5-8,10-11H,9H2,1-4H3;3-8H,1-2H3
InChIKeyKTKCUIXLVLNPKG-UHFFFAOYSA-N
XLogP10.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159064211
1-(4-fluorophenyl)-2-methylpropan-1-one;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene;2-propan-2-ylnaphthalene
CID 159254072
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
(2-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338137
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990

Frequently Asked Questions

What is the IUPAC name of cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The IUPAC name of cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one (CID 159235371) is cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one.
What is the SMILES notation for cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The canonical SMILES for cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one is CC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C.CC(C)c1ccccc1.
What is the InChIKey of cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The InChIKey is KTKCUIXLVLNPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O.C9H12/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4;1-10(2)9-12-7-5-6-8-13(12)14(15)11(3)4;1-8(2)9-6-4-3-5-7-9/h2*5-8,10-11H,9H2,1-4H3;3-8H,1-2H3.
What are the key properties of cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one?
cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one has a molecular weight of 528.82 g/mol, XLogP of 10.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one is sourced from PubChem (CID 159235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).