4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid

C11H18O4 — CID 90355809

IUPAC4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid
SMILESC=C(CCC1COC(C)(CC)O1)C(=O)O
InChIInChI=1S/C11H18O4/c1-4-11(3)14-7-9(15-11)6-5-8(2)10(12)13/h9H,2,4-7H2,1,3H3,(H,12,13)
InChIKeyALXVJBZBAWPLLS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.95
Rot. Bonds5

About 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid

4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid (PubChem CID 90355809) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid
PubChem CID90355809
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid
SMILESC=C(CCC1COC(C)(CC)O1)C(=O)O
InChIInChI=1S/C11H18O4/c1-4-11(3)14-7-9(15-11)6-5-8(2)10(12)13/h9H,2,4-7H2,1,3H3,(H,12,13)
InChIKeyALXVJBZBAWPLLS-UHFFFAOYSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid?
The IUPAC name of 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid (CID 90355809) is 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid is C=C(CCC1COC(C)(CC)O1)C(=O)O.
What is the InChIKey of 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid?
The InChIKey is ALXVJBZBAWPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-11(3)14-7-9(15-11)6-5-8(2)10(12)13/h9H,2,4-7H2,1,3H3,(H,12,13).
What are the key properties of 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid?
4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid is sourced from PubChem (CID 90355809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).