4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid

C10H16O4 — CID 67696242

IUPAC4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)CC1COCO1
InChIInChI=1S/C10H16O4/c1-3-9(10(11)12)7(2)4-8-5-13-6-14-8/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeySYYJVIVZXWBJLM-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.56
Rot. Bonds4

About 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid

4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid (PubChem CID 67696242) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid
PubChem CID67696242
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)CC1COCO1
InChIInChI=1S/C10H16O4/c1-3-9(10(11)12)7(2)4-8-5-13-6-14-8/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeySYYJVIVZXWBJLM-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid (CID 67696242) is 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid is CCC(C(=O)O)=C(C)CC1COCO1.
What is the InChIKey of 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid?
The InChIKey is SYYJVIVZXWBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-9(10(11)12)7(2)4-8-5-13-6-14-8/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid?
4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-4-yl)-2-ethyl-3-methylbut-2-enoic acid is sourced from PubChem (CID 67696242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).