[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate

C19H34O3 — CID 12022013

IUPAC[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C19H34O3/c1-13-10-16(13)17(20)21-12-19(5,6)22-14(2)15-8-7-9-18(3,4)11-15/h13-16H,7-12H2,1-6H3
InChIKeyNLRBKXXEXKAIIK-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.59
Rot. Bonds6

About [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 12022013) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate
PubChem CID12022013
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C19H34O3/c1-13-10-16(13)17(20)21-12-19(5,6)22-14(2)15-8-7-9-18(3,4)11-15/h13-16H,7-12H2,1-6H3
InChIKeyNLRBKXXEXKAIIK-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate (CID 12022013) is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is NLRBKXXEXKAIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-13-10-16(13)17(20)21-12-19(5,6)22-14(2)15-8-7-9-18(3,4)11-15/h13-16H,7-12H2,1-6H3.
What are the key properties of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate?
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 12022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).