ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate

C14H16O4 — CID 144923611

IUPACethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
SMILESC=C.CC#CC1C=CC2(OC=CC2OC(C)=O)O1
InChIInChI=1S/C12H12O4.C2H4/c1-3-4-10-5-7-12(16-10)11(6-8-14-12)15-9(2)13;1-2/h5-8,10-11H,1-2H3;1-2H2
InChIKeyPWIRLTGKBBIZFT-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.94
Rot. Bonds1

About ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate

ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate (PubChem CID 144923611) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate.

Molecular Properties

Compound Nameethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
PubChem CID144923611
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
SMILESC=C.CC#CC1C=CC2(OC=CC2OC(C)=O)O1
InChIInChI=1S/C12H12O4.C2H4/c1-3-4-10-5-7-12(16-10)11(6-8-14-12)15-9(2)13;1-2/h5-8,10-11H,1-2H3;1-2H2
InChIKeyPWIRLTGKBBIZFT-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.94
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 ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate?
The IUPAC name of ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate (CID 144923611) is ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate.
What is the SMILES notation for ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate?
The canonical SMILES for ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate is C=C.CC#CC1C=CC2(OC=CC2OC(C)=O)O1.
What is the InChIKey of ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate?
The InChIKey is PWIRLTGKBBIZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4.C2H4/c1-3-4-10-5-7-12(16-10)11(6-8-14-12)15-9(2)13;1-2/h5-8,10-11H,1-2H3;1-2H2.
What are the key properties of ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate?
ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate has a molecular weight of 248.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(2-prop-1-ynyl-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate is sourced from PubChem (CID 144923611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).