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

C12H22O4 — CID 15640706

IUPACbutyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCCCOC(=O)CCC1(C)OCC(C)O1
InChIInChI=1S/C12H22O4/c1-4-5-8-14-11(13)6-7-12(3)15-9-10(2)16-12/h10H,4-9H2,1-3H3
InChIKeyYPASLIPDYBOPSA-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds6

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

butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 15640706) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
PubChem CID15640706
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namebutyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCCCOC(=O)CCC1(C)OCC(C)O1
InChIInChI=1S/C12H22O4/c1-4-5-8-14-11(13)6-7-12(3)15-9-10(2)16-12/h10H,4-9H2,1-3H3
InChIKeyYPASLIPDYBOPSA-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (CID 15640706) is butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is CCCCOC(=O)CCC1(C)OCC(C)O1.
What is the InChIKey of butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is YPASLIPDYBOPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-8-14-11(13)6-7-12(3)15-9-10(2)16-12/h10H,4-9H2,1-3H3.
What are the key properties of butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 15640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).