ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene

C44H76O3 — CID 67303058

IUPACethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCC.OCCO
InChIInChI=1S/C28H42O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h15-18,21-24H,3-14,19-20H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeyLJJBJHLTKKRICG-UHFFFAOYSA-N
MW653.09 g/mol
LogP13.87
Rot. Bonds17

About ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene

ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene (PubChem CID 67303058) has the molecular formula C44H76O3 and a molecular weight of 653.09 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
PubChem CID67303058
Molecular FormulaC44H76O3
Molecular Weight653.09 g/mol
Exact Mass652.58
IUPAC Nameethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCC.OCCO
InChIInChI=1S/C28H42O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h15-18,21-24H,3-14,19-20H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeyLJJBJHLTKKRICG-UHFFFAOYSA-N
XLogP13.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 513.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-(2-dodecylphenoxy)ethanol
CID 14475097
ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol
CID 70258272
1-pentadecyl-2-phenoxybenzene
CID 101290758
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
1-methoxy-2-tetradecylbenzene
CID 69169530
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
(2-octylphenoxy)phosphane
CID 163637323
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene?
The IUPAC name of ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene (CID 67303058) is ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene.
What is the SMILES notation for ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene?
The canonical SMILES for ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene is C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene?
The InChIKey is LJJBJHLTKKRICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h15-18,21-24H,3-14,19-20H2,1-2H3;3-4H,1-2H2;7*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene?
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene has a molecular weight of 653.09 g/mol, XLogP of 13.87, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene is sourced from PubChem (CID 67303058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).