2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene

C12H20O2 — CID 53362880

IUPAC2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1=CC2(CCCCO2)OC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-10-8-11(2,3)14-12(9-10)6-4-5-7-13-12/h9H,4-8H2,1-3H3
InChIKeyQNNGQDHVDVVTBU-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.03
Rot. Bonds

About 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene

2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene (PubChem CID 53362880) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
PubChem CID53362880
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1=CC2(CCCCO2)OC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-10-8-11(2,3)14-12(9-10)6-4-5-7-13-12/h9H,4-8H2,1-3H3
InChIKeyQNNGQDHVDVVTBU-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-Dioxaspiro[5.5]undec-4-ene
CID 565984
3,7-Dimethyl-1,10-dioxaspiro[4.5]dec-3-ene
CID 10535117
(6R)-1,7-dioxaspiro[5.5]undec-4-ene
CID 13841635
(3R,6S)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 101608922
(6R)-2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 102279170
4-Methylene-6-(2-methylprop-1-enyl)-2-ethoxy-tetrahydro-2h-pyran
CID 129745543
(3R,6R)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 134993637
2-Methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832114
2,2-Dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832116
(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832124
7,9-Dioxadispiro[5.1.58.26]pentadec-14-ene
CID 14983154
(2R,4S,5R)-2-methoxy-3,4,5-trimethyl-6-(2-methylprop-1-enyl)oxane
CID 58241354

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene (CID 53362880) is 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene is CC1=CC2(CCCCO2)OC(C)(C)C1.
What is the InChIKey of 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The InChIKey is QNNGQDHVDVVTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10-8-11(2,3)14-12(9-10)6-4-5-7-13-12/h9H,4-8H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene has a molecular weight of 196.29 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 53362880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).