2-(decoxymethyl)propane-1,3-diol

C14H30O3 — CID 138675067

IUPAC2-(decoxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCOCC(CO)CO
InChIInChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-17-13-14(11-15)12-16/h14-16H,2-13H2,1H3
InChIKeyWGRKOMIFVWWDGQ-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.74
Rot. Bonds13

About 2-(decoxymethyl)propane-1,3-diol

2-(decoxymethyl)propane-1,3-diol (PubChem CID 138675067) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-(decoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(decoxymethyl)propane-1,3-diol
PubChem CID138675067
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name2-(decoxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCOCC(CO)CO
InChIInChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-17-13-14(11-15)12-16/h14-16H,2-13H2,1H3
InChIKeyWGRKOMIFVWWDGQ-UHFFFAOYSA-N
XLogP2.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.74
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

(2R)-2-(hexadecoxymethyl)butan-1-ol
CID 134215286
2-(fluoromethyl)-3-hexadecoxypropan-1-ol
CID 21299142
2-(butoxymethyl)butan-1-ol
CID 20660357
1-(2-ethylbutoxy)decane
CID 22002893
2-(hexadecoxymethyl)henicos-4-yn-1-ol
CID 19764322
2-methyl-3-undecoxypropan-1-ol
CID 138675065
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
6-(heptoxymethyl)tridecane
CID 87840359
9-(tetradecoxymethyl)nonadecane
CID 142746550
7-(nonoxymethyl)pentadecane
CID 86224814
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111

Frequently Asked Questions

What is the IUPAC name of 2-(decoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(decoxymethyl)propane-1,3-diol (CID 138675067) is 2-(decoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(decoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(decoxymethyl)propane-1,3-diol is CCCCCCCCCCOCC(CO)CO.
What is the InChIKey of 2-(decoxymethyl)propane-1,3-diol?
The InChIKey is WGRKOMIFVWWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-17-13-14(11-15)12-16/h14-16H,2-13H2,1H3.
What are the key properties of 2-(decoxymethyl)propane-1,3-diol?
2-(decoxymethyl)propane-1,3-diol has a molecular weight of 246.39 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decoxymethyl)propane-1,3-diol is sourced from PubChem (CID 138675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).