1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene

C46H78O3 — CID 139978430

IUPAC1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene
SMILESCCCCCCCCCCOCCc1cccc(Oc2cccc(CCOCCCCCCCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/C46H78O3/c1-5-9-13-15-17-19-21-25-37-47-39-35-41-29-27-33-45(43(41)31-23-11-7-3)49-46-34-28-30-42(44(46)32-24-12-8-4)36-40-48-38-26-22-20-18-16-14-10-6-2/h27-30,33-34H,5-26,31-32,35-40H2,1-4H3
InChIKeyJBGPQGLZTQGNNR-UHFFFAOYSA-N
MW679.13 g/mol
LogP14.34
Rot. Bonds34

About 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene

1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene (PubChem CID 139978430) has the molecular formula C46H78O3 and a molecular weight of 679.13 g/mol. Its IUPAC name is 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene.

Molecular Properties

Compound Name1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene
PubChem CID139978430
Molecular FormulaC46H78O3
Molecular Weight679.13 g/mol
Exact Mass678.60
IUPAC Name1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene
SMILESCCCCCCCCCCOCCc1cccc(Oc2cccc(CCOCCCCCCCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/C46H78O3/c1-5-9-13-15-17-19-21-25-37-47-39-35-41-29-27-33-45(43(41)31-23-11-7-3)49-46-34-28-30-42(44(46)32-24-12-8-4)36-40-48-38-26-22-20-18-16-14-10-6-2/h27-30,33-34H,5-26,31-32,35-40H2,1-4H3
InChIKeyJBGPQGLZTQGNNR-UHFFFAOYSA-N
XLogP14.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
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-diheptylphenyl) octyl carbonate
CID 67182532
CID 66641444
CID 66641444
(2,3-dioctadecylphenyl) formate
CID 141322488
bis(2,3-dihexylphenyl) carbonate
CID 67179233
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
1,2-dibutyl-3-dodecylbenzene
CID 91050964

Frequently Asked Questions

What is the IUPAC name of 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene?
The IUPAC name of 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene (CID 139978430) is 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene.
What is the SMILES notation for 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene?
The canonical SMILES for 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene is CCCCCCCCCCOCCc1cccc(Oc2cccc(CCOCCCCCCCCCC)c2CCCCC)c1CCCCC.
What is the InChIKey of 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene?
The InChIKey is JBGPQGLZTQGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O3/c1-5-9-13-15-17-19-21-25-37-47-39-35-41-29-27-33-45(43(41)31-23-11-7-3)49-46-34-28-30-42(44(46)32-24-12-8-4)36-40-48-38-26-22-20-18-16-14-10-6-2/h27-30,33-34H,5-26,31-32,35-40H2,1-4H3.
What are the key properties of 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene?
1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene has a molecular weight of 679.13 g/mol, XLogP of 14.34, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene is sourced from PubChem (CID 139978430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).