2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid

C10H16O4 — CID 77212160

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
SMILESCCC(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C10H16O4/c1-4-7(9(11)12)5-8-6-13-10(2,3)14-8/h5,8H,4,6H2,1-3H3,(H,11,12)
InChIKeyBSKWWTRPEWTVHH-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.56
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid (PubChem CID 77212160) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
PubChem CID77212160
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
SMILESCCC(=CC1COC(C)(C)O1)C(=O)O
InChIInChI=1S/C10H16O4/c1-4-7(9(11)12)5-8-6-13-10(2,3)14-8/h5,8H,4,6H2,1-3H3,(H,11,12)
InChIKeyBSKWWTRPEWTVHH-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.56
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 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid (CID 77212160) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid is CCC(=CC1COC(C)(C)O1)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid?
The InChIKey is BSKWWTRPEWTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7(9(11)12)5-8-6-13-10(2,3)14-8/h5,8H,4,6H2,1-3H3,(H,11,12).
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid is sourced from PubChem (CID 77212160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).