6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene

C12H20O2 — CID 90482755

IUPAC6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene
SMILESCC1=CCC(C)(C)CCC12OCCO2
InChIInChI=1S/C12H20O2/c1-10-4-5-11(2,3)6-7-12(10)13-8-9-14-12/h4H,5-9H2,1-3H3
InChIKeyKWQPKARXRULCTP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.89
Rot. Bonds

About 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene

6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene (PubChem CID 90482755) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene.

Molecular Properties

Compound Name6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene
PubChem CID90482755
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene
SMILESCC1=CCC(C)(C)CCC12OCCO2
InChIInChI=1S/C12H20O2/c1-10-4-5-11(2,3)6-7-12(10)13-8-9-14-12/h4H,5-9H2,1-3H3
InChIKeyKWQPKARXRULCTP-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene?
The IUPAC name of 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene (CID 90482755) is 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene.
What is the SMILES notation for 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene?
The canonical SMILES for 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene is CC1=CCC(C)(C)CCC12OCCO2.
What is the InChIKey of 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene?
The InChIKey is KWQPKARXRULCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10-4-5-11(2,3)6-7-12(10)13-8-9-14-12/h4H,5-9H2,1-3H3.
What are the key properties of 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene?
6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene has a molecular weight of 196.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,9-trimethyl-1,4-dioxaspiro[4.6]undec-6-ene is sourced from PubChem (CID 90482755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).