1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene

C32H50O — CID 70140001

IUPAC1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
SMILESCCCCCc1cccc(Oc2cccc(CCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/C32H50O/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)33-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3
InChIKeyOSJDMKZAFIZINV-UHFFFAOYSA-N
MW450.75 g/mol
LogP10.41
Rot. Bonds18

About 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene

1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene (PubChem CID 70140001) has the molecular formula C32H50O and a molecular weight of 450.75 g/mol. Its IUPAC name is 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene.

Molecular Properties

Compound Name1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
PubChem CID70140001
Molecular FormulaC32H50O
Molecular Weight450.75 g/mol
Exact Mass450.39
IUPAC Name1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
SMILESCCCCCc1cccc(Oc2cccc(CCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/C32H50O/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)33-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3
InChIKeyOSJDMKZAFIZINV-UHFFFAOYSA-N
XLogP10.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 66641444
CID 66641444
1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene
CID 139978430
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
(2,3-dioctadecylphenyl) formate
CID 141322488
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
bis(2,3-dihexylphenyl) carbonate
CID 67179233
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,2-dibutyl-3-dodecylbenzene
CID 91050964
CID 173004407
CID 173004407

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene?
The IUPAC name of 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene (CID 70140001) is 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene.
What is the SMILES notation for 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene?
The canonical SMILES for 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene is CCCCCc1cccc(Oc2cccc(CCCCC)c2CCCCC)c1CCCCC.
What is the InChIKey of 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene?
The InChIKey is OSJDMKZAFIZINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)33-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3.
What are the key properties of 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene?
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene has a molecular weight of 450.75 g/mol, XLogP of 10.41, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene is sourced from PubChem (CID 70140001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).