2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol

C12H26O6 — CID 18699503

IUPAC2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
SMILESCCOC(OCC)(OCC)C(CO)C(CO)CO
InChIInChI=1S/C12H26O6/c1-4-16-12(17-5-2,18-6-3)11(9-15)10(7-13)8-14/h10-11,13-15H,4-9H2,1-3H3
InChIKeyUBHYXELDAVZSIC-UHFFFAOYSA-N
MW266.33 g/mol
LogP-0.04
Rot. Bonds11

About 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol

2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol (PubChem CID 18699503) has the molecular formula C12H26O6 and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
PubChem CID18699503
Molecular FormulaC12H26O6
Molecular Weight266.33 g/mol
Exact Mass266.17
IUPAC Name2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
SMILESCCOC(OCC)(OCC)C(CO)C(CO)CO
InChIInChI=1S/C12H26O6/c1-4-16-12(17-5-2,18-6-3)11(9-15)10(7-13)8-14/h10-11,13-15H,4-9H2,1-3H3
InChIKeyUBHYXELDAVZSIC-UHFFFAOYSA-N
XLogP-0.04
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-triethoxypropan-2-ol
CID 87156976
2-bromo-1,1,1-triethoxypropane
CID 2779285
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
2-chloro-1,1,1-triethoxypropane
CID 152680412
4,4,4-triethoxybutane-1,2-diol
CID 88660203
2-tert-butyl-4-ethylhexane-1,3-diol
CID 88823299
2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol
CID 87478259
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
2-chloro-1,1,1-triethoxy-2-methoxyethane
CID 57235223
2-[(2R)-2-ethoxy-1-hydroxypropan-2-yl]oxypropane-1,3-diol
CID 59558224
(2R)-3-methyl-2-(trifluoromethyl)butan-1-ol
CID 88612576
2,2-diethoxy-2-fluoroethanol
CID 174439051

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol (CID 18699503) is 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol is CCOC(OCC)(OCC)C(CO)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol?
The InChIKey is UBHYXELDAVZSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6/c1-4-16-12(17-5-2,18-6-3)11(9-15)10(7-13)8-14/h10-11,13-15H,4-9H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol?
2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol has a molecular weight of 266.33 g/mol, XLogP of -0.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol is sourced from PubChem (CID 18699503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).