8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol

C13H16O3 — CID 134976140

IUPAC8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
SMILESCC#CCCC1(O)C=CC2(C=C1)OCCO2
InChIInChI=1S/C13H16O3/c1-2-3-4-5-12(14)6-8-13(9-7-12)15-10-11-16-13/h6-9,14H,4-5,10-11H2,1H3
InChIKeyZGHRAUVIUIFIKZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.39
Rot. Bonds2

About 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol

8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol (PubChem CID 134976140) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol.

Molecular Properties

Compound Name8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
PubChem CID134976140
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
SMILESCC#CCCC1(O)C=CC2(C=C1)OCCO2
InChIInChI=1S/C13H16O3/c1-2-3-4-5-12(14)6-8-13(9-7-12)15-10-11-16-13/h6-9,14H,4-5,10-11H2,1H3
InChIKeyZGHRAUVIUIFIKZ-UHFFFAOYSA-N
XLogP1.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The IUPAC name of 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol (CID 134976140) is 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol.
What is the SMILES notation for 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The canonical SMILES for 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol is CC#CCCC1(O)C=CC2(C=C1)OCCO2.
What is the InChIKey of 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
The InChIKey is ZGHRAUVIUIFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-5-12(14)6-8-13(9-7-12)15-10-11-16-13/h6-9,14H,4-5,10-11H2,1H3.
What are the key properties of 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol?
8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol has a molecular weight of 220.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pent-3-ynyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol is sourced from PubChem (CID 134976140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).