1,2-dipentylbenzene;1,2,3-tripentylbenzene

C37H62 — CID 161479121

IUPAC1,2-dipentylbenzene;1,2,3-tripentylbenzene
SMILESCCCCCc1cccc(CCCCC)c1CCCCC.CCCCCc1ccccc1CCCCC
InChIInChI=1S/C21H36.C16H26/c1-4-7-10-14-19-16-13-17-20(15-11-8-5-2)21(19)18-12-9-6-3;1-3-5-7-11-15-13-9-10-14-16(15)12-8-6-4-2/h13,16-17H,4-12,14-15,18H2,1-3H3;9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyWECRLSSVRJTDAN-UHFFFAOYSA-N
MW506.90 g/mol
LogP12.04
Rot. Bonds20

About 1,2-dipentylbenzene;1,2,3-tripentylbenzene

1,2-dipentylbenzene;1,2,3-tripentylbenzene (PubChem CID 161479121) has the molecular formula C37H62 and a molecular weight of 506.90 g/mol. Its IUPAC name is 1,2-dipentylbenzene;1,2,3-tripentylbenzene.

Molecular Properties

Compound Name1,2-dipentylbenzene;1,2,3-tripentylbenzene
PubChem CID161479121
Molecular FormulaC37H62
Molecular Weight506.90 g/mol
Exact Mass506.49
IUPAC Name1,2-dipentylbenzene;1,2,3-tripentylbenzene
SMILESCCCCCc1cccc(CCCCC)c1CCCCC.CCCCCc1ccccc1CCCCC
InChIInChI=1S/C21H36.C16H26/c1-4-7-10-14-19-16-13-17-20(15-11-8-5-2)21(19)18-12-9-6-3;1-3-5-7-11-15-13-9-10-14-16(15)12-8-6-4-2/h13,16-17H,4-12,14-15,18H2,1-3H3;9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyWECRLSSVRJTDAN-UHFFFAOYSA-N
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.04
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

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,2,3-tributylbenzene;hydrate
CID 172716323
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 1,2-dipentylbenzene;1,2,3-tripentylbenzene?
The IUPAC name of 1,2-dipentylbenzene;1,2,3-tripentylbenzene (CID 161479121) is 1,2-dipentylbenzene;1,2,3-tripentylbenzene.
What is the SMILES notation for 1,2-dipentylbenzene;1,2,3-tripentylbenzene?
The canonical SMILES for 1,2-dipentylbenzene;1,2,3-tripentylbenzene is CCCCCc1cccc(CCCCC)c1CCCCC.CCCCCc1ccccc1CCCCC.
What is the InChIKey of 1,2-dipentylbenzene;1,2,3-tripentylbenzene?
The InChIKey is WECRLSSVRJTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36.C16H26/c1-4-7-10-14-19-16-13-17-20(15-11-8-5-2)21(19)18-12-9-6-3;1-3-5-7-11-15-13-9-10-14-16(15)12-8-6-4-2/h13,16-17H,4-12,14-15,18H2,1-3H3;9-10,13-14H,3-8,11-12H2,1-2H3.
What are the key properties of 1,2-dipentylbenzene;1,2,3-tripentylbenzene?
1,2-dipentylbenzene;1,2,3-tripentylbenzene has a molecular weight of 506.90 g/mol, XLogP of 12.04, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dipentylbenzene;1,2,3-tripentylbenzene is sourced from PubChem (CID 161479121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).