[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate

C30H36O4 — CID 174181614

IUPAC[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CC4CCC(C4)C3CC2OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C30H36O4/c1-17-7-18(2)10-24(9-17)29(31)33-27-15-23-14-21-5-6-22(13-21)26(23)16-28(27)34-30(32)25-11-19(3)8-20(4)12-25/h7-12,21-23,26-28H,5-6,13-16H2,1-4H3
InChIKeyRAEZUHSBTNBODR-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.52
Rot. Bonds4

About [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate

[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate (PubChem CID 174181614) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate
PubChem CID174181614
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CC4CCC(C4)C3CC2OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C30H36O4/c1-17-7-18(2)10-24(9-17)29(31)33-27-15-23-14-21-5-6-22(13-21)26(23)16-28(27)34-30(32)25-11-19(3)8-20(4)12-25/h7-12,21-23,26-28H,5-6,13-16H2,1-4H3
InChIKeyRAEZUHSBTNBODR-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate?
The IUPAC name of [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate (CID 174181614) is [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate?
The canonical SMILES for [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC2CC3CC4CCC(C4)C3CC2OC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate?
The InChIKey is RAEZUHSBTNBODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-17-7-18(2)10-24(9-17)29(31)33-27-15-23-14-21-5-6-22(13-21)26(23)16-28(27)34-30(32)25-11-19(3)8-20(4)12-25/h7-12,21-23,26-28H,5-6,13-16H2,1-4H3.
What are the key properties of [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate?
[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate has a molecular weight of 460.61 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 174181614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).