8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol

C32H50O6 — CID 101122487

IUPAC8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol
SMILESCCCCCCCCCc1cc(-c2ccc(OCCCCCCC(O)CO)cc2)ccc1OCC(O)CO
InChIInChI=1S/C32H50O6/c1-2-3-4-5-6-7-10-13-28-22-27(17-20-32(28)38-25-30(36)24-34)26-15-18-31(19-16-26)37-21-12-9-8-11-14-29(35)23-33/h15-20,22,29-30,33-36H,2-14,21,23-25H2,1H3
InChIKeyIKGMUHUFGTXVIH-UHFFFAOYSA-N
MW530.75 g/mol
LogP6.06
Rot. Bonds22

About 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol

8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol (PubChem CID 101122487) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol.

Molecular Properties

Compound Name8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol
PubChem CID101122487
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol
SMILESCCCCCCCCCc1cc(-c2ccc(OCCCCCCC(O)CO)cc2)ccc1OCC(O)CO
InChIInChI=1S/C32H50O6/c1-2-3-4-5-6-7-10-13-28-22-27(17-20-32(28)38-25-30(36)24-34)26-15-18-31(19-16-26)37-21-12-9-8-11-14-29(35)23-33/h15-20,22,29-30,33-36H,2-14,21,23-25H2,1H3
InChIKeyIKGMUHUFGTXVIH-UHFFFAOYSA-N
XLogP6.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
CID 174566035
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
CID 102295893
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
CID 139641877

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol?
The IUPAC name of 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol (CID 101122487) is 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol.
What is the SMILES notation for 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol?
The canonical SMILES for 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol is CCCCCCCCCc1cc(-c2ccc(OCCCCCCC(O)CO)cc2)ccc1OCC(O)CO.
What is the InChIKey of 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol?
The InChIKey is IKGMUHUFGTXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O6/c1-2-3-4-5-6-7-10-13-28-22-27(17-20-32(28)38-25-30(36)24-34)26-15-18-31(19-16-26)37-21-12-9-8-11-14-29(35)23-33/h15-20,22,29-30,33-36H,2-14,21,23-25H2,1H3.
What are the key properties of 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol?
8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol has a molecular weight of 530.75 g/mol, XLogP of 6.06, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2,3-dihydroxypropoxy)-3-nonylphenyl]phenoxy]octane-1,2-diol is sourced from PubChem (CID 101122487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).