4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate

C13H22O4 — CID 22403496

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-10(2)12(14)15-8-6-5-7-11-9-16-13(3,4)17-11/h11H,1,5-9H2,2-4H3
InChIKeyHNHJQPNPWIIPKA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate

4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate (PubChem CID 22403496) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate
PubChem CID22403496
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1COC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-10(2)12(14)15-8-6-5-7-11-9-16-13(3,4)17-11/h11H,1,5-9H2,2-4H3
InChIKeyHNHJQPNPWIIPKA-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate (CID 22403496) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1COC(C)(C)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate?
The InChIKey is HNHJQPNPWIIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)12(14)15-8-6-5-7-11-9-16-13(3,4)17-11/h11H,1,5-9H2,2-4H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 22403496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).