3-octoxy-3-octylundecane-1,2-diol

C27H56O3 — CID 175293124

IUPAC3-octoxy-3-octylundecane-1,2-diol
SMILESCCCCCCCCOC(CCCCCCCC)(CCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O3/c1-4-7-10-13-16-19-22-27(26(29)25-28,23-20-17-14-11-8-5-2)30-24-21-18-15-12-9-6-3/h26,28-29H,4-25H2,1-3H3
InChIKeySZLHYYXBEHREPB-UHFFFAOYSA-N
MW428.74 g/mol
LogP7.96
Rot. Bonds24

About 3-octoxy-3-octylundecane-1,2-diol

3-octoxy-3-octylundecane-1,2-diol (PubChem CID 175293124) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is 3-octoxy-3-octylundecane-1,2-diol.

Molecular Properties

Compound Name3-octoxy-3-octylundecane-1,2-diol
PubChem CID175293124
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Name3-octoxy-3-octylundecane-1,2-diol
SMILESCCCCCCCCOC(CCCCCCCC)(CCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O3/c1-4-7-10-13-16-19-22-27(26(29)25-28,23-20-17-14-11-8-5-2)30-24-21-18-15-12-9-6-3/h26,28-29H,4-25H2,1-3H3
InChIKeySZLHYYXBEHREPB-UHFFFAOYSA-N
XLogP7.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1-didodecoxypropane-1,2,3-triol
CID 139979084
(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
CID 87792092
[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite
CID 90746251
1,1-dibutoxypropane-1,2,3-triol
CID 91123285
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
10-decoxy-10-nonylnonadecane
CID 150430521
9-heptoxy-9-methylhenicosane
CID 91127088
2-dodecoxy-2-methyltetradecane
CID 158074564
4,4-dipentoxytridecane
CID 150402661
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-nonoxynonane;propane-1,2,3-triol
CID 87147936

Frequently Asked Questions

What is the IUPAC name of 3-octoxy-3-octylundecane-1,2-diol?
The IUPAC name of 3-octoxy-3-octylundecane-1,2-diol (CID 175293124) is 3-octoxy-3-octylundecane-1,2-diol.
What is the SMILES notation for 3-octoxy-3-octylundecane-1,2-diol?
The canonical SMILES for 3-octoxy-3-octylundecane-1,2-diol is CCCCCCCCOC(CCCCCCCC)(CCCCCCCC)C(O)CO.
What is the InChIKey of 3-octoxy-3-octylundecane-1,2-diol?
The InChIKey is SZLHYYXBEHREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3/c1-4-7-10-13-16-19-22-27(26(29)25-28,23-20-17-14-11-8-5-2)30-24-21-18-15-12-9-6-3/h26,28-29H,4-25H2,1-3H3.
What are the key properties of 3-octoxy-3-octylundecane-1,2-diol?
3-octoxy-3-octylundecane-1,2-diol has a molecular weight of 428.74 g/mol, XLogP of 7.96, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-3-octylundecane-1,2-diol is sourced from PubChem (CID 175293124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).