2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol

C12H26O5 — CID 3023231

IUPAC2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol
SMILESCCC(CO)COCOCC(CC)(CO)CO
InChIInChI=1S/C12H26O5/c1-3-11(5-13)6-16-10-17-9-12(4-2,7-14)8-15/h11,13-15H,3-10H2,1-2H3
InChIKeyYGMXBWACXMHPQU-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.38
Rot. Bonds11

About 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol

2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol (PubChem CID 3023231) has the molecular formula C12H26O5 and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol
PubChem CID3023231
Molecular FormulaC12H26O5
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Name2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol
SMILESCCC(CO)COCOCC(CC)(CO)CO
InChIInChI=1S/C12H26O5/c1-3-11(5-13)6-16-10-17-9-12(4-2,7-14)8-15/h11,13-15H,3-10H2,1-2H3
InChIKeyYGMXBWACXMHPQU-UHFFFAOYSA-N
XLogP0.38
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol (CID 3023231) is 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol is CCC(CO)COCOCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol?
The InChIKey is YGMXBWACXMHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5/c1-3-11(5-13)6-16-10-17-9-12(4-2,7-14)8-15/h11,13-15H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol?
2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol has a molecular weight of 250.33 g/mol, XLogP of 0.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-(hydroxymethyl)butoxymethoxymethyl]propane-1,3-diol is sourced from PubChem (CID 3023231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).