carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate

C13H18O4 — CID 161120941

IUPACcarbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC)(CC=C)C(=O)OCC.O=C=O
InChIInChI=1S/C12H18O2.CO2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;2-1-3/h1,6H,2,7-10H2,3-4H3;
InChIKeyUKYALWLLAWIQTO-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.96
Rot. Bonds6

About carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate

carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate (PubChem CID 161120941) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
PubChem CID161120941
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namecarbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC)(CC=C)C(=O)OCC.O=C=O
InChIInChI=1S/C12H18O2.CO2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;2-1-3/h1,6H,2,7-10H2,3-4H3;
InChIKeyUKYALWLLAWIQTO-UHFFFAOYSA-N
XLogP1.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The IUPAC name of carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate (CID 161120941) is carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate.
What is the SMILES notation for carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The canonical SMILES for carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate is C#CCC(CC)(CC=C)C(=O)OCC.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The InChIKey is UKYALWLLAWIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.CO2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;2-1-3/h1,6H,2,7-10H2,3-4H3;.
What are the key properties of carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate is sourced from PubChem (CID 161120941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).