2-ethyl-2-(octoxymethyl)propane-1,3-diol

C14H30O3 — CID 11345608

IUPAC2-ethyl-2-(octoxymethyl)propane-1,3-diol
SMILESCCCCCCCCOCC(CC)(CO)CO
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-17-13-14(4-2,11-15)12-16/h15-16H,3-13H2,1-2H3
InChIKeyWRLOMIRNGXMJNW-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.74
Rot. Bonds12

About 2-ethyl-2-(octoxymethyl)propane-1,3-diol

2-ethyl-2-(octoxymethyl)propane-1,3-diol (PubChem CID 11345608) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-ethyl-2-(octoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(octoxymethyl)propane-1,3-diol
PubChem CID11345608
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name2-ethyl-2-(octoxymethyl)propane-1,3-diol
SMILESCCCCCCCCOCC(CC)(CO)CO
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-17-13-14(4-2,11-15)12-16/h15-16H,3-13H2,1-2H3
InChIKeyWRLOMIRNGXMJNW-UHFFFAOYSA-N
XLogP2.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
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

2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
2-[[2-[[2-[[2-(dodecoxymethyl)-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propan-1-ol
CID 170388026
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
2-ethyl-2-(5-trimethoxysilylpentoxymethyl)propane-1,3-diol;tungsten
CID 176610338
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
CID 57307521
2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
CID 10569765

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(octoxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(octoxymethyl)propane-1,3-diol (CID 11345608) is 2-ethyl-2-(octoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(octoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(octoxymethyl)propane-1,3-diol is CCCCCCCCOCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-(octoxymethyl)propane-1,3-diol?
The InChIKey is WRLOMIRNGXMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-17-13-14(4-2,11-15)12-16/h15-16H,3-13H2,1-2H3.
What are the key properties of 2-ethyl-2-(octoxymethyl)propane-1,3-diol?
2-ethyl-2-(octoxymethyl)propane-1,3-diol has a molecular weight of 246.39 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(octoxymethyl)propane-1,3-diol is sourced from PubChem (CID 11345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).