(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate

C13H21NO2 — CID 2750806

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CC#N)C1
InChIInChI=1S/C13H21NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-6,8H2,1-3H3
InChIKeyKCZNYQIXVJEFPW-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.90
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate (PubChem CID 2750806) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
PubChem CID2750806
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
SMILESCC1CCC(C(C)C)C(OC(=O)CC#N)C1
InChIInChI=1S/C13H21NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-6,8H2,1-3H3
InChIKeyKCZNYQIXVJEFPW-UHFFFAOYSA-N
XLogP2.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate (CID 2750806) is (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate is CC1CCC(C(C)C)C(OC(=O)CC#N)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate?
The InChIKey is KCZNYQIXVJEFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-6,8H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate has a molecular weight of 223.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate is sourced from PubChem (CID 2750806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).