2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol

C7H14O4 — CID 54397027

IUPAC2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
SMILESOCC(CO)CC1OCCO1
InChIInChI=1S/C7H14O4/c8-4-6(5-9)3-7-10-1-2-11-7/h6-9H,1-5H2
InChIKeyVKSDGCQNRDJHHB-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.65
Rot. Bonds4

About 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol

2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol (PubChem CID 54397027) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
PubChem CID54397027
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
SMILESOCC(CO)CC1OCCO1
InChIInChI=1S/C7H14O4/c8-4-6(5-9)3-7-10-1-2-11-7/h6-9H,1-5H2
InChIKeyVKSDGCQNRDJHHB-UHFFFAOYSA-N
XLogP-0.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol (CID 54397027) is 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol is OCC(CO)CC1OCCO1.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol?
The InChIKey is VKSDGCQNRDJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c8-4-6(5-9)3-7-10-1-2-11-7/h6-9H,1-5H2.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol?
2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol has a molecular weight of 162.18 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol is sourced from PubChem (CID 54397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).