2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one

C15H20O4 — CID 14715022

IUPAC2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC#CC1=C(OC(C)C)C2(OCCO2)C1=O
InChIInChI=1S/C15H20O4/c1-4-5-6-7-8-12-13(16)15(17-9-10-18-15)14(12)19-11(2)3/h11H,4-6,9-10H2,1-3H3
InChIKeyXTKKKWDEUHOAJZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.18
Rot. Bonds4

About 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one

2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14715022) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14715022
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC#CC1=C(OC(C)C)C2(OCCO2)C1=O
InChIInChI=1S/C15H20O4/c1-4-5-6-7-8-12-13(16)15(17-9-10-18-15)14(12)19-11(2)3/h11H,4-6,9-10H2,1-3H3
InChIKeyXTKKKWDEUHOAJZ-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one 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

2-Methyl-3-[(propan-2-yl)oxy]-5,8-dioxaspiro[3.4]oct-2-en-1-one
CID 14715018
3,4,4-Triethoxy-2-methylcyclobut-2-en-1-one
CID 10954901

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14715022) is 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one is CCCCC#CC1=C(OC(C)C)C2(OCCO2)C1=O.
What is the InChIKey of 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is XTKKKWDEUHOAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-6-7-8-12-13(16)15(17-9-10-18-15)14(12)19-11(2)3/h11H,4-6,9-10H2,1-3H3.
What are the key properties of 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 264.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14715022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).