[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate

C12H16O5 — CID 158314329

IUPAC[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
SMILESC=CCC(=O)OC/C(C)=C1/OC(=O)OC1(C)C
InChIInChI=1S/C12H16O5/c1-5-6-9(13)15-7-8(2)10-12(3,4)17-11(14)16-10/h5H,1,6-7H2,2-4H3/b10-8+
InChIKeyGOBNTCNLGGFSOM-CSKARUKUSA-N
MW240.25 g/mol
LogP2.33
Rot. Bonds4

About [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate

[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate (PubChem CID 158314329) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate.

Molecular Properties

Compound Name[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
PubChem CID158314329
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
SMILESC=CCC(=O)OC/C(C)=C1/OC(=O)OC1(C)C
InChIInChI=1S/C12H16O5/c1-5-6-9(13)15-7-8(2)10-12(3,4)17-11(14)16-10/h5H,1,6-7H2,2-4H3/b10-8+
InChIKeyGOBNTCNLGGFSOM-CSKARUKUSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
Repbgwqgpxxiej-fnorwqnlsa-
CID 50936969
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 135315549
tert-butyl (E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 12113504
tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381473
tert-butyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381474
ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
CID 14940746
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123340432
tert-butyl 3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123763940

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The IUPAC name of [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate (CID 158314329) is [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate.
What is the SMILES notation for [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The canonical SMILES for [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate is C=CCC(=O)OC/C(C)=C1/OC(=O)OC1(C)C.
What is the InChIKey of [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The InChIKey is GOBNTCNLGGFSOM-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-6-9(13)15-7-8(2)10-12(3,4)17-11(14)16-10/h5H,1,6-7H2,2-4H3/b10-8+.
What are the key properties of [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate has a molecular weight of 240.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate is sourced from PubChem (CID 158314329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).