[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate

C21H32O4 — CID 102084936

IUPAC[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OCC(C)(C)COC(=O)C2CCC=C(C)C2)CC1
InChIInChI=1S/C21H32O4/c1-15-8-10-17(11-9-15)19(22)24-13-21(3,4)14-25-20(23)18-7-5-6-16(2)12-18/h6,8,17-18H,5,7,9-14H2,1-4H3
InChIKeyIVZXRYOQHCAFLY-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.59
Rot. Bonds6

About [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate

[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate (PubChem CID 102084936) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate
PubChem CID102084936
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OCC(C)(C)COC(=O)C2CCC=C(C)C2)CC1
InChIInChI=1S/C21H32O4/c1-15-8-10-17(11-9-15)19(22)24-13-21(3,4)14-25-20(23)18-7-5-6-16(2)12-18/h6,8,17-18H,5,7,9-14H2,1-4H3
InChIKeyIVZXRYOQHCAFLY-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.59
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

ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
CID 167314873
prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate
CID 68784824
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
CID 10035971
3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one
CID 163691487

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate (CID 102084936) is [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate is CC1=CCC(C(=O)OCC(C)(C)COC(=O)C2CCC=C(C)C2)CC1.
What is the InChIKey of [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is IVZXRYOQHCAFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-15-8-10-17(11-9-15)19(22)24-13-21(3,4)14-25-20(23)18-7-5-6-16(2)12-18/h6,8,17-18H,5,7,9-14H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate?
[2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(4-methylcyclohex-3-ene-1-carbonyl)oxypropyl] 3-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102084936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).