4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene

C21H36 — CID 123935504

IUPAC4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene
SMILESCCCCCc1cc(C(C)C(C)C)ccc1CC(C)CC
InChIInChI=1S/C21H36/c1-7-9-10-11-20-15-19(18(6)16(3)4)12-13-21(20)14-17(5)8-2/h12-13,15-18H,7-11,14H2,1-6H3
InChIKeyDTKXGZXMNOAZNY-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.77
Rot. Bonds9

About 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene

4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene (PubChem CID 123935504) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene.

Molecular Properties

Compound Name4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene
PubChem CID123935504
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene
SMILESCCCCCc1cc(C(C)C(C)C)ccc1CC(C)CC
InChIInChI=1S/C21H36/c1-7-9-10-11-20-15-19(18(6)16(3)4)12-13-21(20)14-17(5)8-2/h12-13,15-18H,7-11,14H2,1-6H3
InChIKeyDTKXGZXMNOAZNY-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
4-[4-[(3,4-dipentylphenyl)methyl]octan-2-yl]-1,2-dipentylbenzene
CID 173180989
2,4-dibutyl-1-(2-phenylpropyl)benzene
CID 141434105
4-propan-2-yl-1,2-dipropylbenzene
CID 123478662
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid
CID 67939212
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
1-(2-methylpropyl)-4-pentylbenzene
CID 57045392
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene?
The IUPAC name of 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene (CID 123935504) is 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene.
What is the SMILES notation for 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene?
The canonical SMILES for 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene is CCCCCc1cc(C(C)C(C)C)ccc1CC(C)CC.
What is the InChIKey of 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene?
The InChIKey is DTKXGZXMNOAZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-7-9-10-11-20-15-19(18(6)16(3)4)12-13-21(20)14-17(5)8-2/h12-13,15-18H,7-11,14H2,1-6H3.
What are the key properties of 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene?
4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene has a molecular weight of 288.52 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-yl)-1-(2-methylbutyl)-2-pentylbenzene is sourced from PubChem (CID 123935504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).