3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol

C16H34O5 — CID 71375851

IUPAC3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
SMILESCC(C)CCCCCCCOCC(O)COCC(O)CO
InChIInChI=1S/C16H34O5/c1-14(2)8-6-4-3-5-7-9-20-12-16(19)13-21-11-15(18)10-17/h14-19H,3-13H2,1-2H3
InChIKeyQVBVVQCUPAGFCO-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.73
Rot. Bonds15

About 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol

3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol (PubChem CID 71375851) has the molecular formula C16H34O5 and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
PubChem CID71375851
Molecular FormulaC16H34O5
Molecular Weight306.44 g/mol
Exact Mass306.24
IUPAC Name3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
SMILESCC(C)CCCCCCCOCC(O)COCC(O)CO
InChIInChI=1S/C16H34O5/c1-14(2)8-6-4-3-5-7-9-20-12-16(19)13-21-11-15(18)10-17/h14-19H,3-13H2,1-2H3
InChIKeyQVBVVQCUPAGFCO-UHFFFAOYSA-N
XLogP1.73
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
10-(2,3-dihydroxypropoxy)decane-1,1-diol
CID 87342423
1-chloro-3-(8-methylnonoxy)propan-2-ol
CID 141326416
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2S)-24-methylpentacosane-1,2-diol
CID 162845743

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol?
The IUPAC name of 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol (CID 71375851) is 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol is CC(C)CCCCCCCOCC(O)COCC(O)CO.
What is the InChIKey of 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol?
The InChIKey is QVBVVQCUPAGFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O5/c1-14(2)8-6-4-3-5-7-9-20-12-16(19)13-21-11-15(18)10-17/h14-19H,3-13H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol?
3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol has a molecular weight of 306.44 g/mol, XLogP of 1.73, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol is sourced from PubChem (CID 71375851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).