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

C33H53ClO2 — CID 159064211

IUPAC1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESC.CC(C)CCl.CC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C
InChIInChI=1S/2C14H20O.C4H9Cl.CH4/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;1-4(2)3-5;/h2*5-8,10-11H,9H2,1-4H3;4H,3H2,1-2H3;1H4
InChIKeyJYVTXNRLRQTXTA-UHFFFAOYSA-N
MW517.24 g/mol
LogP9.96
Rot. Bonds9

About 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

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 (PubChem CID 159064211) has the molecular formula C33H53ClO2 and a molecular weight of 517.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
PubChem CID159064211
Molecular FormulaC33H53ClO2
Molecular Weight517.24 g/mol
Exact Mass516.37
IUPAC Name1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESC.CC(C)CCl.CC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C
InChIInChI=1S/2C14H20O.C4H9Cl.CH4/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;1-4(2)3-5;/h2*5-8,10-11H,9H2,1-4H3;4H,3H2,1-2H3;1H4
InChIKeyJYVTXNRLRQTXTA-UHFFFAOYSA-N
XLogP9.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.24
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159235371
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
(2-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338137
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzamide
CID 78814473
2-methyl-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide
CID 8623833
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
1-(4-fluorophenyl)-2-methylpropan-1-one;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene;2-propan-2-ylnaphthalene
CID 159254072
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 116923387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)CCl.CC(C)Cc1ccc(C(=O)C(C)C)cc1.CC(C)Cc1ccccc1C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is JYVTXNRLRQTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O.C4H9Cl.CH4/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;1-4(2)3-5;/h2*5-8,10-11H,9H2,1-4H3;4H,3H2,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 517.24 g/mol, XLogP of 9.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159064211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).