[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate

C31H38O4 — CID 170674021

IUPAC[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H38O4/c1-18(2)20-5-9-22(10-6-20)30(32)34-28-16-26-24-13-14-25(15-24)27(26)17-29(28)35-31(33)23-11-7-21(8-12-23)19(3)4/h5-12,18-19,24-29H,13-17H2,1-4H3
InChIKeyPLMOOHJJSDCOIQ-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.14
Rot. Bonds6

About [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate

[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate (PubChem CID 170674021) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate
PubChem CID170674021
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H38O4/c1-18(2)20-5-9-22(10-6-20)30(32)34-28-16-26-24-13-14-25(15-24)27(26)17-29(28)35-31(33)23-11-7-21(8-12-23)19(3)4/h5-12,18-19,24-29H,13-17H2,1-4H3
InChIKeyPLMOOHJJSDCOIQ-UHFFFAOYSA-N
XLogP7.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate?
The IUPAC name of [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate (CID 170674021) is [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate?
The InChIKey is PLMOOHJJSDCOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-18(2)20-5-9-22(10-6-20)30(32)34-28-16-26-24-13-14-25(15-24)27(26)17-29(28)35-31(33)23-11-7-21(8-12-23)19(3)4/h5-12,18-19,24-29H,13-17H2,1-4H3.
What are the key properties of [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate?
[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate has a molecular weight of 474.64 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 170674021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).