8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane

C16H26O3 — CID 68907921

IUPAC8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C#CCOCC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H26O3/c1-15(2,3)7-4-10-17-13-14-5-8-16(9-6-14)18-11-12-19-16/h14H,5-6,8-13H2,1-3H3
InChIKeyZRDLBFKUSGQWKW-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.99
Rot. Bonds3

About 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane

8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 68907921) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID68907921
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C#CCOCC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H26O3/c1-15(2,3)7-4-10-17-13-14-5-8-16(9-6-14)18-11-12-19-16/h14H,5-6,8-13H2,1-3H3
InChIKeyZRDLBFKUSGQWKW-UHFFFAOYSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane (CID 68907921) is 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane is CC(C)(C)C#CCOCC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is ZRDLBFKUSGQWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2,3)7-4-10-17-13-14-5-8-16(9-6-14)18-11-12-19-16/h14H,5-6,8-13H2,1-3H3.
What are the key properties of 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane?
8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 266.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylpent-2-ynoxymethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 68907921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).