1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene

C39H64O2 — CID 54029113

IUPAC1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCC(OCC)c1cccc(CCCCCCCC)c1Oc1ccccc1
InChIInChI=1S/C39H64O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-27-34-38(40-6-3)37-33-28-30-35(29-24-21-12-10-8-5-2)39(37)41-36-31-25-23-26-32-36/h23,25-26,28,30-33,38H,4-22,24,27,29,34H2,1-3H3
InChIKeySTCLKJWWVTXYAE-UHFFFAOYSA-N
MW564.94 g/mol
LogP13.33
Rot. Bonds27

About 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene

1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene (PubChem CID 54029113) has the molecular formula C39H64O2 and a molecular weight of 564.94 g/mol. Its IUPAC name is 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene.

Molecular Properties

Compound Name1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene
PubChem CID54029113
Molecular FormulaC39H64O2
Molecular Weight564.94 g/mol
Exact Mass564.49
IUPAC Name1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCC(OCC)c1cccc(CCCCCCCC)c1Oc1ccccc1
InChIInChI=1S/C39H64O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-27-34-38(40-6-3)37-33-28-30-35(29-24-21-12-10-8-5-2)39(37)41-36-31-25-23-26-32-36/h23,25-26,28,30-33,38H,4-22,24,27,29,34H2,1-3H3
InChIKeySTCLKJWWVTXYAE-UHFFFAOYSA-N
XLogP13.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
1-ethoxydecylbenzene
CID 71423896
1-pentadecyl-2-phenoxybenzene
CID 101290758
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
1-tetradecylnaphthalene
CID 14402128
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
4-hexyl-3-nonyl-2-phenoxyphenol
CID 66865889
3,4-di(nonyl)-2-phenoxyphenol
CID 66867862

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene?
The IUPAC name of 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene (CID 54029113) is 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene.
What is the SMILES notation for 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene?
The canonical SMILES for 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene is CCCCCCCCCCCCCCCCC(OCC)c1cccc(CCCCCCCC)c1Oc1ccccc1.
What is the InChIKey of 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene?
The InChIKey is STCLKJWWVTXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-27-34-38(40-6-3)37-33-28-30-35(29-24-21-12-10-8-5-2)39(37)41-36-31-25-23-26-32-36/h23,25-26,28,30-33,38H,4-22,24,27,29,34H2,1-3H3.
What are the key properties of 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene?
1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene has a molecular weight of 564.94 g/mol, XLogP of 13.33, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene is sourced from PubChem (CID 54029113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).