2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane

C14H22O2 — CID 24975372

IUPAC2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane
SMILESC=C(C)C1(CCC#CCCCC)OCCO1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-8-9-10-14(13(2)3)15-11-12-16-14/h2,4-6,9-12H2,1,3H3
InChIKeyXAUUTLKAAPLGES-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds5

About 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane

2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane (PubChem CID 24975372) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane
PubChem CID24975372
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane
SMILESC=C(C)C1(CCC#CCCCC)OCCO1
InChIInChI=1S/C14H22O2/c1-4-5-6-7-8-9-10-14(13(2)3)15-11-12-16-14/h2,4-6,9-12H2,1,3H3
InChIKeyXAUUTLKAAPLGES-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane?
The IUPAC name of 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane (CID 24975372) is 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane.
What is the SMILES notation for 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane?
The canonical SMILES for 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane is C=C(C)C1(CCC#CCCCC)OCCO1.
What is the InChIKey of 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane?
The InChIKey is XAUUTLKAAPLGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-7-8-9-10-14(13(2)3)15-11-12-16-14/h2,4-6,9-12H2,1,3H3.
What are the key properties of 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane?
2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane has a molecular weight of 222.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-3-ynyl-2-prop-1-en-2-yl-1,3-dioxolane is sourced from PubChem (CID 24975372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).