ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol

C46H80O5 — CID 70254989

IUPACethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(Oc2ccc(O)c(CCCCCCCCC)c2)ccc1O.OCCO
InChIInChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(19-21-29(25)31)33-28-20-22-30(32)26(24-28)18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h19-24,31-32H,3-18H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeyKQCKFPDDDXXFLR-UHFFFAOYSA-N
MW713.14 g/mol
LogP14.06
Rot. Bonds19

About ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol

ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol (PubChem CID 70254989) has the molecular formula C46H80O5 and a molecular weight of 713.14 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
PubChem CID70254989
Molecular FormulaC46H80O5
Molecular Weight713.14 g/mol
Exact Mass712.60
IUPAC Nameethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(Oc2ccc(O)c(CCCCCCCCC)c2)ccc1O.OCCO
InChIInChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(19-21-29(25)31)33-28-20-22-30(32)26(24-28)18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h19-24,31-32H,3-18H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeyKQCKFPDDDXXFLR-UHFFFAOYSA-N
XLogP14.06
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 514.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-butoxy-2-octadecylphenol
CID 21499280
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
2-butyl-4-dodecoxyphenol
CID 70607238
2-tridecylbenzene-1,4-diol
CID 19033717
ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol
CID 70258272
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
ethene;2-nonylphenol
CID 66616289

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol?
The IUPAC name of ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol (CID 70254989) is ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol.
What is the SMILES notation for ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol?
The canonical SMILES for ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol is C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(Oc2ccc(O)c(CCCCCCCCC)c2)ccc1O.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol?
The InChIKey is KQCKFPDDDXXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(19-21-29(25)31)33-28-20-22-30(32)26(24-28)18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h19-24,31-32H,3-18H2,1-2H3;3-4H,1-2H2;7*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol?
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol has a molecular weight of 713.14 g/mol, XLogP of 14.06, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol is sourced from PubChem (CID 70254989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).