ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate

C13H18O4 — CID 73015668

IUPACethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate
SMILESCC#CC1OC(C)(C)OC1C=CC(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-7-10-11(17-13(3,4)16-10)8-9-12(14)15-6-2/h8-11H,6H2,1-4H3
InChIKeyWRLQBAPHPYDLJZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds3

About ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate

ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate (PubChem CID 73015668) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate
PubChem CID73015668
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate
SMILESCC#CC1OC(C)(C)OC1C=CC(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-7-10-11(17-13(3,4)16-10)8-9-12(14)15-6-2/h8-11H,6H2,1-4H3
InChIKeyWRLQBAPHPYDLJZ-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(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
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate (CID 73015668) is ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate is CC#CC1OC(C)(C)OC1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate?
The InChIKey is WRLQBAPHPYDLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7-10-11(17-13(3,4)16-10)8-9-12(14)15-6-2/h8-11H,6H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate?
ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-5-prop-1-ynyl-1,3-dioxolan-4-yl)prop-2-enoate is sourced from PubChem (CID 73015668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).