3-(1,3-dioxan-2-yl)propane-1,1-diol

C7H14O4 — CID 144545120

IUPAC3-(1,3-dioxan-2-yl)propane-1,1-diol
SMILESOC(O)CCC1OCCCO1
InChIInChI=1S/C7H14O4/c8-6(9)2-3-7-10-4-1-5-11-7/h6-9H,1-5H2
InChIKeyYVIXGKYLHUUWCJ-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.16
Rot. Bonds3

About 3-(1,3-dioxan-2-yl)propane-1,1-diol

3-(1,3-dioxan-2-yl)propane-1,1-diol (PubChem CID 144545120) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 3-(1,3-dioxan-2-yl)propane-1,1-diol.

Molecular Properties

Compound Name3-(1,3-dioxan-2-yl)propane-1,1-diol
PubChem CID144545120
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name3-(1,3-dioxan-2-yl)propane-1,1-diol
SMILESOC(O)CCC1OCCCO1
InChIInChI=1S/C7H14O4/c8-6(9)2-3-7-10-4-1-5-11-7/h6-9H,1-5H2
InChIKeyYVIXGKYLHUUWCJ-UHFFFAOYSA-N
XLogP-0.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.16
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

2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
2-(1,3-dioxan-2-yl)ethanethiol
CID 6326934
(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293209
1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpyrrolidine
CID 79189022
(1R)-3-(1,3-dioxan-2-yl)-1-(4-ethylphenyl)propan-1-ol
CID 97293246
1-(2,4-diethylcyclopentyl)-4-(1,3-dioxan-2-yl)butan-2-ol
CID 23560891
(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293235
(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol
CID 97293265
(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
(1R)-3-(1,3-dioxan-2-yl)-1-(2-methoxyphenyl)propan-1-ol
CID 97293200
3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 91658309
actinium;1-(2,4-diethylcyclopentyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 23560887

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-2-yl)propane-1,1-diol?
The IUPAC name of 3-(1,3-dioxan-2-yl)propane-1,1-diol (CID 144545120) is 3-(1,3-dioxan-2-yl)propane-1,1-diol.
What is the SMILES notation for 3-(1,3-dioxan-2-yl)propane-1,1-diol?
The canonical SMILES for 3-(1,3-dioxan-2-yl)propane-1,1-diol is OC(O)CCC1OCCCO1.
What is the InChIKey of 3-(1,3-dioxan-2-yl)propane-1,1-diol?
The InChIKey is YVIXGKYLHUUWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c8-6(9)2-3-7-10-4-1-5-11-7/h6-9H,1-5H2.
What are the key properties of 3-(1,3-dioxan-2-yl)propane-1,1-diol?
3-(1,3-dioxan-2-yl)propane-1,1-diol has a molecular weight of 162.18 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-2-yl)propane-1,1-diol is sourced from PubChem (CID 144545120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).