1,3-diethoxy-2-methylpropane-1,3-diol

C8H18O4 — CID 162410705

IUPAC1,3-diethoxy-2-methylpropane-1,3-diol
SMILESCCOC(O)C(C)C(O)OCC
InChIInChI=1S/C8H18O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6-10H,4-5H2,1-3H3
InChIKeyXYNIIZGFPHCTSE-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.33
Rot. Bonds6

About 1,3-diethoxy-2-methylpropane-1,3-diol

1,3-diethoxy-2-methylpropane-1,3-diol (PubChem CID 162410705) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1,3-diethoxy-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name1,3-diethoxy-2-methylpropane-1,3-diol
PubChem CID162410705
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name1,3-diethoxy-2-methylpropane-1,3-diol
SMILESCCOC(O)C(C)C(O)OCC
InChIInChI=1S/C8H18O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6-10H,4-5H2,1-3H3
InChIKeyXYNIIZGFPHCTSE-UHFFFAOYSA-N
XLogP0.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
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ethanamine;1-ethoxyethanol
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1-ethoxyethanol;N-methylmethanamine
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1-ethoxy-2-[ethoxy(sulfanyl)methyl]sulfanylpropan-1-ol
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ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
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1,1-diethoxyethane
CID 7765
2-ethoxy-4-methylpentan-3-ol
CID 64541763
1-ethoxybutane-1,3-diol
CID 20870845
2,2-diethoxy-1-methoxyethanol
CID 123958282

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-2-methylpropane-1,3-diol?
The IUPAC name of 1,3-diethoxy-2-methylpropane-1,3-diol (CID 162410705) is 1,3-diethoxy-2-methylpropane-1,3-diol.
What is the SMILES notation for 1,3-diethoxy-2-methylpropane-1,3-diol?
The canonical SMILES for 1,3-diethoxy-2-methylpropane-1,3-diol is CCOC(O)C(C)C(O)OCC.
What is the InChIKey of 1,3-diethoxy-2-methylpropane-1,3-diol?
The InChIKey is XYNIIZGFPHCTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of 1,3-diethoxy-2-methylpropane-1,3-diol?
1,3-diethoxy-2-methylpropane-1,3-diol has a molecular weight of 178.23 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-2-methylpropane-1,3-diol is sourced from PubChem (CID 162410705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).