(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate

C12H25O7- — CID 157102121

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate
SMILESC=C(C)[O-].CC1(C)OCC(CO)O1.OCC(O)CO
InChIInChI=1S/C6H12O3.C3H8O3.C3H6O/c1-6(2)8-4-5(3-7)9-6;4-1-3(6)2-5;1-3(2)4/h5,7H,3-4H2,1-2H3;3-6H,1-2H2;4H,1H2,2H3/p-1
InChIKeyMXTVKZXKAKVWNI-UHFFFAOYSA-M
MW281.32 g/mol
LogP-1.66
Rot. Bonds3

About (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate (PubChem CID 157102121) has the molecular formula C12H25O7- and a molecular weight of 281.32 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate
PubChem CID157102121
Molecular FormulaC12H25O7-
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate
SMILESC=C(C)[O-].CC1(C)OCC(CO)O1.OCC(O)CO
InChIInChI=1S/C6H12O3.C3H8O3.C3H6O/c1-6(2)8-4-5(3-7)9-6;4-1-3(6)2-5;1-3(2)4/h5,7H,3-4H2,1-2H3;3-6H,1-2H2;4H,1H2,2H3/p-1
InChIKeyMXTVKZXKAKVWNI-UHFFFAOYSA-M
XLogP-1.66
TPSA122.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Diethyl-1,3-dioxolane-4-methanol
CID 21902
3-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]propane-1,2-diol
CID 13458799
[(4S,5S)-2-Ethyl-2-methyl-1,3-dioxolane-4,5-diyl]dimethanol
CID 57356564
(2S)-2-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 134892653
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
CID 162407928
[(4S,5S)-2,2-dimethyl-5-[[(E)-prop-1-enoxy]methyl]-1,3-dioxolan-4-yl]methanol
CID 178323993
(4S-trans)-2-Ethyl-2-methyl-1,3-dioxolane-4,5-dimethanol
CID 44152922
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanol
CID 10773605
1,3-Dioxolane-4-methanol, 2-methoxy-2-methyl-
CID 10888064
2-[2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]ethoxy]ethanol
CID 11053174
[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methanol
CID 11480605
1,3-Dioxolane-2-methanol, 4,4'-[oxybis(methylene)]bis[2-methyl-
CID 11623271

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate (CID 157102121) is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate is C=C(C)[O-].CC1(C)OCC(CO)O1.OCC(O)CO.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate?
The InChIKey is MXTVKZXKAKVWNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3.C3H8O3.C3H6O/c1-6(2)8-4-5(3-7)9-6;4-1-3(6)2-5;1-3(2)4/h5,7H,3-4H2,1-2H3;3-6H,1-2H2;4H,1H2,2H3/p-1.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate has a molecular weight of 281.32 g/mol, XLogP of -1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;propane-1,2,3-triol;prop-1-en-2-olate is sourced from PubChem (CID 157102121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).