[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate

C22H36O4 — CID 143407020

IUPAC[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate
SMILESCC(OC(C)(C)C(=O)C1CCCCC1)C(C)(C)OC(=O)C1C=CCCC1
InChIInChI=1S/C22H36O4/c1-16(21(2,3)26-20(24)18-14-10-7-11-15-18)25-22(4,5)19(23)17-12-8-6-9-13-17/h10,14,16-18H,6-9,11-13,15H2,1-5H3
InChIKeyVBFWYFCNLFYEKT-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.00
Rot. Bonds7

About [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate

[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate (PubChem CID 143407020) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate
PubChem CID143407020
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate
SMILESCC(OC(C)(C)C(=O)C1CCCCC1)C(C)(C)OC(=O)C1C=CCCC1
InChIInChI=1S/C22H36O4/c1-16(21(2,3)26-20(24)18-14-10-7-11-15-18)25-22(4,5)19(23)17-12-8-6-9-13-17/h10,14,16-18H,6-9,11-13,15H2,1-5H3
InChIKeyVBFWYFCNLFYEKT-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 55.00
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

[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 11536633
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 15545199
16-Dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid
CID 91363722
Ethyl 12-acetylricinoleate
CID 129854272
Isopropyl 12-butyrylricinoleate
CID 129854325
Isopropyl 12-acetylricinoleate
CID 129854331
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
[(1R,2R,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 134971039
(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
CID 135035191
[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate
CID 155811640

Frequently Asked Questions

What is the IUPAC name of [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate?
The IUPAC name of [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate (CID 143407020) is [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate?
The canonical SMILES for [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate is CC(OC(C)(C)C(=O)C1CCCCC1)C(C)(C)OC(=O)C1C=CCCC1.
What is the InChIKey of [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate?
The InChIKey is VBFWYFCNLFYEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-16(21(2,3)26-20(24)18-14-10-7-11-15-18)25-22(4,5)19(23)17-12-8-6-9-13-17/h10,14,16-18H,6-9,11-13,15H2,1-5H3.
What are the key properties of [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate?
[3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 143407020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).