(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate

C6H12O4 — CID 141082860

IUPAC(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate
SMILESCC1(C)OC=C(CO)O1.O
InChIInChI=1S/C6H10O3.H2O/c1-6(2)8-4-5(3-7)9-6;/h4,7H,3H2,1-2H3;1H2
InChIKeyGXBILGSPIIISHU-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.22
Rot. Bonds1

About (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate

(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate (PubChem CID 141082860) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate
PubChem CID141082860
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate
SMILESCC1(C)OC=C(CO)O1.O
InChIInChI=1S/C6H10O3.H2O/c1-6(2)8-4-5(3-7)9-6;/h4,7H,3H2,1-2H3;1H2
InChIKeyGXBILGSPIIISHU-UHFFFAOYSA-N
XLogP-0.22
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dioxol-5-ylmethanol
CID 17868908
2-(Methoxymethoxy)prop-2-en-1-ol
CID 10678218
4-(Hydroxymethyl)-1,3-dioxol-2-one
CID 19373541
(2,2-Dimethyl-1,3-dioxol-4-yl)methanol
CID 20552367
2,3,3-Triethoxyprop-2-en-1-ol
CID 54359045
(2,2-Dimethyl-1,3-dioxolan-4-ylidene)methanol
CID 66709856
(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methanol
CID 89688934
(E)-(2-ethyl-2-methyl-1,3-dioxolan-4-ylidene)methanol
CID 124175797
(2-Methoxy-2-methyl-1,3-dioxol-4-yl)methanol
CID 140972174
(2-Methoxy-1,3-dioxol-4-yl)methanol
CID 140972175
(5-Chloro-2,2-dimethyl-1,3-dioxol-4-yl)methanol
CID 141026015
1-(2,2-Dimethyl-1,3-dioxol-4-yl)ethane-1,2-diol
CID 141027157

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate?
The IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate (CID 141082860) is (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate is CC1(C)OC=C(CO)O1.O.
What is the InChIKey of (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate?
The InChIKey is GXBILGSPIIISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.H2O/c1-6(2)8-4-5(3-7)9-6;/h4,7H,3H2,1-2H3;1H2.
What are the key properties of (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate?
(2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate has a molecular weight of 148.16 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxol-4-yl)methanol;hydrate is sourced from PubChem (CID 141082860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).