(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol

C24H50O4 — CID 91120456

IUPAC(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol
SMILESCC(C)CCCCCCCOC(CCCCCCCC(C)C)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H50O4/c1-20(2)15-11-7-5-9-13-17-23(24(27)22(26)19-25)28-18-14-10-6-8-12-16-21(3)4/h20-27H,5-19H2,1-4H3/t22-,23?,24-/m1/s1
InChIKeyMYISWEQWUIYQOD-NZNOWSIYSA-N
MW402.66 g/mol
LogP5.47
Rot. Bonds20

About (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol

(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol (PubChem CID 91120456) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol
PubChem CID91120456
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol
SMILESCC(C)CCCCCCCOC(CCCCCCCC(C)C)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H50O4/c1-20(2)15-11-7-5-9-13-17-23(24(27)22(26)19-25)28-18-14-10-6-8-12-16-21(3)4/h20-27H,5-19H2,1-4H3/t22-,23?,24-/m1/s1
InChIKeyMYISWEQWUIYQOD-NZNOWSIYSA-N
XLogP5.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101385916
3-dodecoxypentadecane-1,2-diol
CID 87070951
1-(17-methyloctadecoxy)ethanol
CID 87458732
4-ethoxynonane-1,2,3-triol
CID 174961473
2-[2-(6-methylheptoxy)propoxy]propan-1-ol
CID 154124865
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
CID 122129470
4-methyl-5-tetradecoxydodecane-1,2-diol
CID 87328817
2-(2-hydroxyethoxy)-1-(6-methylheptoxy)ethanol
CID 172703318
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol?
The IUPAC name of (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol (CID 91120456) is (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol.
What is the SMILES notation for (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol?
The canonical SMILES for (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol is CC(C)CCCCCCCOC(CCCCCCCC(C)C)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol?
The InChIKey is MYISWEQWUIYQOD-NZNOWSIYSA-N. The full InChI is InChI=1S/C24H50O4/c1-20(2)15-11-7-5-9-13-17-23(24(27)22(26)19-25)28-18-14-10-6-8-12-16-21(3)4/h20-27H,5-19H2,1-4H3/t22-,23?,24-/m1/s1.
What are the key properties of (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol?
(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol has a molecular weight of 402.66 g/mol, XLogP of 5.47, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol is sourced from PubChem (CID 91120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).