methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate

C9H16O5 — CID 123858828

IUPACmethyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CC(O)CC1(C)OCCO1
InChIInChI=1S/C9H16O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h7,10H,3-6H2,1-2H3
InChIKeyPVLUFGNWIGQQHN-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.06
Rot. Bonds4

About methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate

methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate (PubChem CID 123858828) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
PubChem CID123858828
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CC(O)CC1(C)OCCO1
InChIInChI=1S/C9H16O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h7,10H,3-6H2,1-2H3
InChIKeyPVLUFGNWIGQQHN-UHFFFAOYSA-N
XLogP0.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The IUPAC name of methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate (CID 123858828) is methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The canonical SMILES for methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate is COC(=O)CC(O)CC1(C)OCCO1.
What is the InChIKey of methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The InChIKey is PVLUFGNWIGQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(13-3-4-14-9)6-7(10)5-8(11)12-2/h7,10H,3-6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate has a molecular weight of 204.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate is sourced from PubChem (CID 123858828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).