2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate

C24H36O4 — CID 123840839

IUPAC2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCC1OC2(CCCCC2)OC1Cc1ccccc1
InChIInChI=1S/C24H36O4/c1-23(2,3)16-12-22(25)26-17-13-20-21(18-19-10-6-4-7-11-19)28-24(27-20)14-8-5-9-15-24/h4,6-7,10-11,20-21H,5,8-9,12-18H2,1-3H3
InChIKeyBTISOZRARHDAHG-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.43
Rot. Bonds7

About 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate

2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate (PubChem CID 123840839) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate
PubChem CID123840839
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCC1OC2(CCCCC2)OC1Cc1ccccc1
InChIInChI=1S/C24H36O4/c1-23(2,3)16-12-22(25)26-17-13-20-21(18-19-10-6-4-7-11-19)28-24(27-20)14-8-5-9-15-24/h4,6-7,10-11,20-21H,5,8-9,12-18H2,1-3H3
InChIKeyBTISOZRARHDAHG-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate with MolForge

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Related Compounds

2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate
CID 174021700
2-(3-benzyl-1,4-dioxaspiro[4.4]nonan-2-yl)ethanol
CID 123822075
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 163741003
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
CID 160894187
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240364
2-(methoxymethyl)-3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decane
CID 123915019
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate?
The IUPAC name of 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate (CID 123840839) is 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate?
The canonical SMILES for 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCCC1OC2(CCCCC2)OC1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate?
The InChIKey is BTISOZRARHDAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-23(2,3)16-12-22(25)26-17-13-20-21(18-19-10-6-4-7-11-19)28-24(27-20)14-8-5-9-15-24/h4,6-7,10-11,20-21H,5,8-9,12-18H2,1-3H3.
What are the key properties of 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate?
2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate has a molecular weight of 388.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 123840839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).