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

C16H22O3 — CID 14715048

IUPAC1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC#CC1=C(C(C)(C)C)C2(OCCO2)C1=O
InChIInChI=1S/C16H22O3/c1-5-6-7-8-9-12-13(15(2,3)4)16(14(12)17)18-10-11-19-16/h5-7,10-11H2,1-4H3
InChIKeyMKYPUUPYXRMUSV-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.85
Rot. Bonds2

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

1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14715048) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14715048
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCCC#CC1=C(C(C)(C)C)C2(OCCO2)C1=O
InChIInChI=1S/C16H22O3/c1-5-6-7-8-9-12-13(15(2,3)4)16(14(12)17)18-10-11-19-16/h5-7,10-11H2,1-4H3
InChIKeyMKYPUUPYXRMUSV-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715041
2-Butyl-1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715044
1-Butyl-2-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715045
2-Tert-butyl-1-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715049

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14715048) is 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CCCCC#CC1=C(C(C)(C)C)C2(OCCO2)C1=O.
What is the InChIKey of 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is MKYPUUPYXRMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-6-7-8-9-12-13(15(2,3)4)16(14(12)17)18-10-11-19-16/h5-7,10-11H2,1-4H3.
What are the key properties of 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14715048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).