(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate

C23H34O5 — CID 20758414

IUPAC(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C23H34O5/c1-13(20(24)28-23(3)9-5-4-6-10-23)11-17-19(22(26)27-21(17)25)18-14(2)15-7-8-16(18)12-15/h13-19H,4-12H2,1-3H3
InChIKeyIQKVJQKXECXGGG-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.28
Rot. Bonds5

About (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate

(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20758414) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID20758414
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C23H34O5/c1-13(20(24)28-23(3)9-5-4-6-10-23)11-17-19(22(26)27-21(17)25)18-14(2)15-7-8-16(18)12-15/h13-19H,4-12H2,1-3H3
InChIKeyIQKVJQKXECXGGG-UHFFFAOYSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(1-methylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667274
1-O-(1-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667275
1,1,1-Trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 89667507
methane;1-O-(1-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 158075383
Methane;1,1,1-trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 161645521
2-(4-Methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336261
Ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18673267
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 18719534
Ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate
CID 20591426
(1-Ethylcyclohexyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20603609
(1-Ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20603610
Tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
CID 20625875

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate (CID 20758414) is (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate is CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is IQKVJQKXECXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(20(24)28-23(3)9-5-4-6-10-23)11-17-19(22(26)27-21(17)25)18-14(2)15-7-8-16(18)12-15/h13-19H,4-12H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
(1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 390.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20758414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).