2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene

C17H28O4 — CID 10827794

IUPAC2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1(CCC2CC=CC3(CCCCO3)O2)COC(C)(C)O1
InChIInChI=1S/C17H28O4/c1-15(2)19-13-16(3,21-15)11-8-14-7-6-10-17(20-14)9-4-5-12-18-17/h6,10,14H,4-5,7-9,11-13H2,1-3H3
InChIKeyQPAFVCOITUSTMW-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.55
Rot. Bonds3

About 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene

2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene (PubChem CID 10827794) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene
PubChem CID10827794
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1(CCC2CC=CC3(CCCCO3)O2)COC(C)(C)O1
InChIInChI=1S/C17H28O4/c1-15(2)19-13-16(3,21-15)11-8-14-7-6-10-17(20-14)9-4-5-12-18-17/h6,10,14H,4-5,7-9,11-13H2,1-3H3
InChIKeyQPAFVCOITUSTMW-UHFFFAOYSA-N
XLogP3.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'R,2'S,4S,6R,6'S,8'R)-4,4',4',6-tetramethylspiro[1,3-dioxane-2,7'-3,5,10-trioxatricyclo[6.2.2.02,6]dodec-11-ene]
CID 102208294
2-Ethylidene-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 129749062
(z)-2-Ethylidene-1,5-dimethyl-6,8-dioxabicyclo-[3.2.1]octane
CID 129749149
(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole
CID 134864305
(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
CID 162417391
(E,1R)-4-ethyl-1-[(3S,5R,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
CID 10521841
(E,1S)-4-ethyl-1-[(3R,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
CID 10689230
(Z)-6-(2-methoxyoxan-2-yl)-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)hex-5-en-3-ol
CID 10735059
(E,1S)-4-ethyl-1-[(3R,5R,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
CID 10784077
(E,1R)-4-ethyl-1-[(3S,5S,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
CID 10807801
[4-(1,7-Dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate
CID 10827945
(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
CID 130385939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene (CID 10827794) is 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene is CC1(CCC2CC=CC3(CCCCO3)O2)COC(C)(C)O1.
What is the InChIKey of 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene?
The InChIKey is QPAFVCOITUSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-15(2)19-13-16(3,21-15)11-8-14-7-6-10-17(20-14)9-4-5-12-18-17/h6,10,14H,4-5,7-9,11-13H2,1-3H3.
What are the key properties of 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene?
2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene has a molecular weight of 296.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-1,7-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 10827794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).