(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H38O2 — CID 70888803

IUPAC(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2(C)CCC3CCCCC3C2)CC1(C)C
InChIInChI=1S/C22H38O2/c1-19(2,3)14-22(15-20(22,4)5)18(23)24-21(6)12-11-16-9-7-8-10-17(16)13-21/h16-17H,7-15H2,1-6H3
InChIKeyCJESAHZWYBUAMP-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.13
Rot. Bonds3

About (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70888803) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70888803
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2(C)CCC3CCCCC3C2)CC1(C)C
InChIInChI=1S/C22H38O2/c1-19(2,3)14-22(15-20(22,4)5)18(23)24-21(6)12-11-16-9-7-8-10-17(16)13-21/h16-17H,7-15H2,1-6H3
InChIKeyCJESAHZWYBUAMP-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888757
cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 70972573
cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
CID 89069399
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172763809
[2-(2-cyclopropylbutan-2-yloxy)-2-oxoethyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 91180041
(1-methylcycloheptyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 91477685
(1-methylcyclodecyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 70997805
(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89069335
(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 70888793
dibutyl 2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxypropanedioate
CID 91555110

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70888803) is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CC1(C(=O)OC2(C)CCC3CCCCC3C2)CC1(C)C.
What is the InChIKey of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CJESAHZWYBUAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-19(2,3)14-22(15-20(22,4)5)18(23)24-21(6)12-11-16-9-7-8-10-17(16)13-21/h16-17H,7-15H2,1-6H3.
What are the key properties of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 334.54 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70888803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).