1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

C34H56O6 — CID 20697960

IUPAC1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCC1CCC(COC(C)OC(=O)C2CC3CC2CC3C(C)C)CC1)OC(=O)C1CC2CC1CC2C(C)C
InChIInChI=1S/C34H56O6/c1-19(2)29-13-27-11-25(29)15-31(27)33(35)39-21(5)37-17-23-7-9-24(10-8-23)18-38-22(6)40-34(36)32-16-26-12-28(32)14-30(26)20(3)4/h19-32H,7-18H2,1-6H3
InChIKeyQBGOFLAVIYFTPI-UHFFFAOYSA-N
MW560.82 g/mol
LogP7.24
Rot. Bonds12

About 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20697960) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20697960
Molecular FormulaC34H56O6
Molecular Weight560.82 g/mol
Exact Mass560.41
IUPAC Name1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCC1CCC(COC(C)OC(=O)C2CC3CC2CC3C(C)C)CC1)OC(=O)C1CC2CC1CC2C(C)C
InChIInChI=1S/C34H56O6/c1-19(2)29-13-27-11-25(29)15-31(27)33(35)39-21(5)37-17-23-7-9-24(10-8-23)18-38-22(6)40-34(36)32-16-26-12-28(32)14-30(26)20(3)4/h19-32H,7-18H2,1-6H3
InChIKeyQBGOFLAVIYFTPI-UHFFFAOYSA-N
XLogP7.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (CID 20697960) is 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is CC(OCC1CCC(COC(C)OC(=O)C2CC3CC2CC3C(C)C)CC1)OC(=O)C1CC2CC1CC2C(C)C.
What is the InChIKey of 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QBGOFLAVIYFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O6/c1-19(2)29-13-27-11-25(29)15-31(27)33(35)39-21(5)37-17-23-7-9-24(10-8-23)18-38-22(6)40-34(36)32-16-26-12-28(32)14-30(26)20(3)4/h19-32H,7-18H2,1-6H3.
What are the key properties of 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 560.82 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(5-propan-2-ylbicyclo[2.2.1]heptane-2-carbonyl)oxyethoxymethyl]cyclohexyl]methoxy]ethyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20697960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).