cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane

C29H52 — CID 157275582

IUPACcumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
SMILESC.C.CC(C)c1ccccc1.CCC.CCCCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H24.C9H12.C3H8.2CH4/c1-4-5-6-7-8-14-9-11-15(12-10-14)13(2)3;1-8(2)9-6-4-3-5-7-9;1-3-2;;/h9-13H,4-8H2,1-3H3;3-8H,1-2H3;3H2,1-2H3;2*1H4
InChIKeyAZBCFYGSBGIUPC-UHFFFAOYSA-N
MW400.74 g/mol
LogP10.43
Rot. Bonds7

About cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane

cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane (PubChem CID 157275582) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane.

Molecular Properties

Compound Namecumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
PubChem CID157275582
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Namecumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
SMILESC.C.CC(C)c1ccccc1.CCC.CCCCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H24.C9H12.C3H8.2CH4/c1-4-5-6-7-8-14-9-11-15(12-10-14)13(2)3;1-8(2)9-6-4-3-5-7-9;1-3-2;;/h9-13H,4-8H2,1-3H3;3-8H,1-2H3;3H2,1-2H3;2*1H4
InChIKeyAZBCFYGSBGIUPC-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane 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

1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-nonyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene
CID 151164547
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
1-(5-methyl-1-phenylhexyl)-4-pentylbenzene
CID 123286485
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496

Frequently Asked Questions

What is the IUPAC name of cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane?
The IUPAC name of cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane (CID 157275582) is cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane.
What is the SMILES notation for cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane?
The canonical SMILES for cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane is C.C.CC(C)c1ccccc1.CCC.CCCCCCc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane?
The InChIKey is AZBCFYGSBGIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C9H12.C3H8.2CH4/c1-4-5-6-7-8-14-9-11-15(12-10-14)13(2)3;1-8(2)9-6-4-3-5-7-9;1-3-2;;/h9-13H,4-8H2,1-3H3;3-8H,1-2H3;3H2,1-2H3;2*1H4.
What are the key properties of cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane?
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane has a molecular weight of 400.74 g/mol, XLogP of 10.43, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane is sourced from PubChem (CID 157275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).