(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid

C11H22O5 — CID 90344368

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CC1(C)OCC(CO)O1
InChIInChI=1S/C6H12O3.C5H10O2/c1-6(2)8-4-5(3-7)9-6;1-4(2)3-5(6)7/h5,7H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyCZRLXJNWZXYYGS-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.25
Rot. Bonds3

About (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid (PubChem CID 90344368) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid
PubChem CID90344368
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CC1(C)OCC(CO)O1
InChIInChI=1S/C6H12O3.C5H10O2/c1-6(2)8-4-5(3-7)9-6;1-4(2)3-5(6)7/h5,7H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyCZRLXJNWZXYYGS-UHFFFAOYSA-N
XLogP1.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid (CID 90344368) is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid is CC(C)CC(=O)O.CC1(C)OCC(CO)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid?
The InChIKey is CZRLXJNWZXYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H10O2/c1-6(2)8-4-5(3-7)9-6;1-4(2)3-5(6)7/h5,7H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid?
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid is sourced from PubChem (CID 90344368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).