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

C46H80O5 — CID 70258272

IUPACethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(O)ccc1Oc1ccc(O)cc1CCCCCCCCC.OCCO
InChIInChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(31)19-21-29(25)33-30-22-20-28(32)24-26(30)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
InChIKeyKBBLQPIINTXJLF-UHFFFAOYSA-N
MW713.14 g/mol
LogP14.06
Rot. Bonds19

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

ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol (PubChem CID 70258272) 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-2-nonylphenoxy)-3-nonylphenol.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol
PubChem CID70258272
Molecular FormulaC46H80O5
Molecular Weight713.14 g/mol
Exact Mass712.60
IUPAC Nameethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(O)ccc1Oc1ccc(O)cc1CCCCCCCCC.OCCO
InChIInChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(31)19-21-29(25)33-30-22-20-28(32)24-26(30)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
InChIKeyKBBLQPIINTXJLF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
2-tridecylbenzene-1,4-diol
CID 19033717
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
CID 70254989
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70568956
CID 70568956
CID 70369806
CID 70369806
6-hydroxy-8-(4-hydroxy-2-pentylphenoxy)-3-pentyl-1H-quinolin-2-one
CID 129247294
4-bromo-3-hexylphenol
CID 15007737
3-(hydroxymethyl)-4-nonoxyphenol
CID 14278819
4-tricosylbenzene-1,3-diol
CID 101133990
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol?
The IUPAC name of ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol (CID 70258272) is ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol.
What is the SMILES notation for ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol?
The canonical SMILES for ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol is C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCc1cc(O)ccc1Oc1ccc(O)cc1CCCCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-nonylphenol?
The InChIKey is KBBLQPIINTXJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-25-23-27(31)19-21-29(25)33-30-22-20-28(32)24-26(30)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-2-nonylphenoxy)-3-nonylphenol?
ethane-1,2-diol;ethene;4-(4-hydroxy-2-nonylphenoxy)-3-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-2-nonylphenoxy)-3-nonylphenol is sourced from PubChem (CID 70258272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).