pentan-2-ylbenzene;2-propylpentylbenzene

C25H38 — CID 142193599

IUPACpentan-2-ylbenzene;2-propylpentylbenzene
SMILESCCCC(C)c1ccccc1.CCCC(CCC)Cc1ccccc1
InChIInChI=1S/C14H22.C11H16/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-3-7-10(2)11-8-5-4-6-9-11/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;4-6,8-10H,3,7H2,1-2H3
InChIKeyMMIXSGQLXQEJER-UHFFFAOYSA-N
MW338.58 g/mol
LogP8.04
Rot. Bonds9

About pentan-2-ylbenzene;2-propylpentylbenzene

pentan-2-ylbenzene;2-propylpentylbenzene (PubChem CID 142193599) has the molecular formula C25H38 and a molecular weight of 338.58 g/mol. Its IUPAC name is pentan-2-ylbenzene;2-propylpentylbenzene.

Molecular Properties

Compound Namepentan-2-ylbenzene;2-propylpentylbenzene
PubChem CID142193599
Molecular FormulaC25H38
Molecular Weight338.58 g/mol
Exact Mass338.30
IUPAC Namepentan-2-ylbenzene;2-propylpentylbenzene
SMILESCCCC(C)c1ccccc1.CCCC(CCC)Cc1ccccc1
InChIInChI=1S/C14H22.C11H16/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-3-7-10(2)11-8-5-4-6-9-11/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;4-6,8-10H,3,7H2,1-2H3
InChIKeyMMIXSGQLXQEJER-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

pentan-2-ylbenzene
CID 17627
[(2R)-1-phenylpropan-2-yl]benzene
CID 11138041
ethane;1-phenylpropan-2-ylbenzene
CID 142097323
1,4-bis(2-phenylpropyl)benzene
CID 19376086
[(2R,5R)-5-ethyl-2-methyloctyl]benzene
CID 3085733
2-propylhept-6-enylbenzene
CID 123998172
3-methyl-1-phenylhexan-2-ol
CID 63018482
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
4-methylheptan-2-ylbenzene
CID 21055597
1-(1-phenylpropan-2-yl)-4-propylbenzene
CID 57021691
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165
6-phenylhexan-2-ylbenzene
CID 19704587

Frequently Asked Questions

What is the IUPAC name of pentan-2-ylbenzene;2-propylpentylbenzene?
The IUPAC name of pentan-2-ylbenzene;2-propylpentylbenzene (CID 142193599) is pentan-2-ylbenzene;2-propylpentylbenzene.
What is the SMILES notation for pentan-2-ylbenzene;2-propylpentylbenzene?
The canonical SMILES for pentan-2-ylbenzene;2-propylpentylbenzene is CCCC(C)c1ccccc1.CCCC(CCC)Cc1ccccc1.
What is the InChIKey of pentan-2-ylbenzene;2-propylpentylbenzene?
The InChIKey is MMIXSGQLXQEJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C11H16/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-3-7-10(2)11-8-5-4-6-9-11/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;4-6,8-10H,3,7H2,1-2H3.
What are the key properties of pentan-2-ylbenzene;2-propylpentylbenzene?
pentan-2-ylbenzene;2-propylpentylbenzene has a molecular weight of 338.58 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-ylbenzene;2-propylpentylbenzene is sourced from PubChem (CID 142193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).