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

C37H73F3O7 — CID 158075383

About 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

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 (PubChem CID 158075383) has the molecular formula C37H73F3O7 and a molecular weight of 686.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158075383
• Molecular Formula: C37H73F3O7
• Molecular Weight: 686.98 g/mol
• Exact Mass: 686.53
• IUPAC Name: 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
• SMILES: C.C.C.C.C.C.C.C.CC(CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC(C)C(F)(F)F)C(=O)OC1(C)CCCCC1
• InChI: InChI=1S/C29H41F3O7.8CH4/c1-15(24(33)39-28(4)10-6-5-7-11-28)12-20(25(34)37-17(3)29(30,31)32)14-21-23(27(36)38-26(21)35)22-16(2)18-8-9-19(22)13-18;;;;;;;;/h15-23H,5-14H2,1-4H3;8*1H4
• InChIKey: FMHNMKAEOWLFSP-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.98
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.C.C.C.C.CC(CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC(C)C(F)(F)F)C(=O)OC1(C)CCCCC1.

What is the InChIKey of 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?

The InChIKey is FMHNMKAEOWLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3O7.8CH4/c1-15(24(33)39-28(4)10-6-5-7-11-28)12-20(25(34)37-17(3)29(30,31)32)14-21-23(27(36)38-26(21)35)22-16(2)18-8-9-19(22)13-18;;;;;;;;/h15-23H,5-14H2,1-4H3;8*1H4.

What are the key properties of 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?

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 has a molecular weight of 686.98 g/mol, XLogP of 10.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).