4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane

C12H20O — CID 543441

IUPAC4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane
SMILESC=C(C)C1(C)CCC(C)CC12CO2
InChIInChI=1S/C12H20O/c1-9(2)11(4)6-5-10(3)7-12(11)8-13-12/h10H,1,5-8H2,2-4H3
InChIKeyHFKIFHWZVYAGCQ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds1

About 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane

4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane (PubChem CID 543441) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane
PubChem CID543441
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane
SMILESC=C(C)C1(C)CCC(C)CC12CO2
InChIInChI=1S/C12H20O/c1-9(2)11(4)6-5-10(3)7-12(11)8-13-12/h10H,1,5-8H2,2-4H3
InChIKeyHFKIFHWZVYAGCQ-UHFFFAOYSA-N
XLogP3.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[3.3.1]nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-
CID 111376
2-Methoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
CID 19780777
(3R,4aR,5R,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 162892116
8a-Methyl-3-prop-1-en-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-oxirane]
CID 163115290
1-Oxaspiro(2.5)octane, 4,4-dimethyl-8-methylene-
CID 586296
(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91226098
Npc11947
CID 5362888
(3S,4S)-4-(2-methylprop-2-enyl)-1-oxaspiro[2.5]octane
CID 15011476
(3R,4S)-4-(2-methylprop-2-enyl)-1-oxaspiro[2.5]octane
CID 15011477
(1S,2S,4R,7R)-4,12,12-trimethyl-8-methylidene-3-oxatricyclo[5.5.0.02,4]dodecane
CID 15330907
(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 102038580
(1R,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
CID 139054621

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane?
The IUPAC name of 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane (CID 543441) is 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane?
The canonical SMILES for 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane is C=C(C)C1(C)CCC(C)CC12CO2.
What is the InChIKey of 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane?
The InChIKey is HFKIFHWZVYAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)11(4)6-5-10(3)7-12(11)8-13-12/h10H,1,5-8H2,2-4H3.
What are the key properties of 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane?
4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane has a molecular weight of 180.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-4-prop-1-en-2-yl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 543441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).