(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane

C13H22O — CID 100923257

IUPAC(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
SMILESC=CCC[C@@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C13H22O/c1-4-5-7-11-12(2,3)8-6-9-13(11)10-14-13/h4,11H,1,5-10H2,2-3H3/t11-,13+/m1/s1
InChIKeyQURNCFUTRVDCJC-YPMHNXCESA-N
MW194.32 g/mol
LogP3.55
Rot. Bonds3

About (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane

(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane (PubChem CID 100923257) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
PubChem CID100923257
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
SMILESC=CCC[C@@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C13H22O/c1-4-5-7-11-12(2,3)8-6-9-13(11)10-14-13/h4,11H,1,5-10H2,2-3H3/t11-,13+/m1/s1
InChIKeyQURNCFUTRVDCJC-YPMHNXCESA-N
XLogP3.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.55
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

(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 100923260
1,1,3,3-tetramethyl-2-prop-2-enylcyclohexane
CID 173414387
tert-butyl-[[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]methoxy]-dimethylsilane
CID 102362431
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
CID 11733449
cis-(1S,2S)-1,3,3-trimethyl-2-(3-methylbut-3-enyl)cyclohexan-1-ol
CID 132523465
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439
methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
CID 123845857
2,2-dimethyl-4-oct-7-enyl-1,3-dioxolane
CID 66757263

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane (CID 100923257) is (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane is C=CCC[C@@H]1C(C)(C)CCC[C@]12CO2.
What is the InChIKey of (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The InChIKey is QURNCFUTRVDCJC-YPMHNXCESA-N. The full InChI is InChI=1S/C13H22O/c1-4-5-7-11-12(2,3)8-6-9-13(11)10-14-13/h4,11H,1,5-10H2,2-3H3/t11-,13+/m1/s1.
What are the key properties of (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane has a molecular weight of 194.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 100923257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).