4-methyl-1,3-dioxolan-2-one;hydrate

C4H8O4 — CID 70462750

IUPAC4-methyl-1,3-dioxolan-2-one;hydrate
SMILESCC1COC(=O)O1.O
InChIInChI=1S/C4H6O3.H2O/c1-3-2-6-4(5)7-3;/h3H,2H2,1H3;1H2
InChIKeyVQBLDEZEWWQTIS-UHFFFAOYSA-N
MW120.10 g/mol
LogP-0.28
Rot. Bonds

About 4-methyl-1,3-dioxolan-2-one;hydrate

4-methyl-1,3-dioxolan-2-one;hydrate (PubChem CID 70462750) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 4-methyl-1,3-dioxolan-2-one;hydrate.

Molecular Properties

Compound Name4-methyl-1,3-dioxolan-2-one;hydrate
PubChem CID70462750
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name4-methyl-1,3-dioxolan-2-one;hydrate
SMILESCC1COC(=O)O1.O
InChIInChI=1S/C4H6O3.H2O/c1-3-2-6-4(5)7-3;/h3H,2H2,1H3;1H2
InChIKeyVQBLDEZEWWQTIS-UHFFFAOYSA-N
XLogP-0.28
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Propylene Carbonate
CID 7924
Butylene carbonate
CID 107282
(4S)-4-methyl-1,3-dioxolan-2-one
CID 2734444
(4R)-4-methyl-1,3-dioxolan-2-one
CID 641813
(4R,5R)-4,5-Dimethyl-1,3-dioxolan-2-one
CID 10654203
rel-(4R,5S)-4,5-Dimethyl-1,3-dioxolan-2-one
CID 11434932
Trans-2,3-Butylene carbonate
CID 10080377
CID 7015599
CID 7015599
Npc200692
CID 536113
(4R)-4-(methoxymethyl)-1,3-dioxolan-2-one
CID 13706498
4-(Methoxymethyl)-1,3-dioxolan-2-one
CID 4384485
1,3-Dioxolan-2-one, 4-(butoxymethyl)-
CID 9920498

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dioxolan-2-one;hydrate?
The IUPAC name of 4-methyl-1,3-dioxolan-2-one;hydrate (CID 70462750) is 4-methyl-1,3-dioxolan-2-one;hydrate.
What is the SMILES notation for 4-methyl-1,3-dioxolan-2-one;hydrate?
The canonical SMILES for 4-methyl-1,3-dioxolan-2-one;hydrate is CC1COC(=O)O1.O.
What is the InChIKey of 4-methyl-1,3-dioxolan-2-one;hydrate?
The InChIKey is VQBLDEZEWWQTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O/c1-3-2-6-4(5)7-3;/h3H,2H2,1H3;1H2.
What are the key properties of 4-methyl-1,3-dioxolan-2-one;hydrate?
4-methyl-1,3-dioxolan-2-one;hydrate has a molecular weight of 120.10 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dioxolan-2-one;hydrate is sourced from PubChem (CID 70462750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).