[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate

C34H42O4 — CID 170674035

IUPAC[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CCCC)cc2)C2C4CCC(C4)C32)cc1
InChIInChI=1S/C34H42O4/c1-3-5-7-21-9-13-23(14-10-21)33(35)37-31-27-20-28(30-26-18-17-25(19-26)29(27)30)32(31)38-34(36)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-32H,3-8,17-20H2,1-2H3
InChIKeyOLBGWYZRSQZTCO-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.43
Rot. Bonds10

About [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate

[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate (PubChem CID 170674035) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate.

Molecular Properties

Compound Name[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
PubChem CID170674035
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CCCC)cc2)C2C4CCC(C4)C32)cc1
InChIInChI=1S/C34H42O4/c1-3-5-7-21-9-13-23(14-10-21)33(35)37-31-27-20-28(30-26-18-17-25(19-26)29(27)30)32(31)38-34(36)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-32H,3-8,17-20H2,1-2H3
InChIKeyOLBGWYZRSQZTCO-UHFFFAOYSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate with MolForge

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Related Compounds

(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
amino 4-butylbenzoate
CID 68976158
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-butylphenyl)-cyclobutylmethanone;ethane
CID 177148339
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate?
The IUPAC name of [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate (CID 170674035) is [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate.
What is the SMILES notation for [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate?
The canonical SMILES for [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CCCC)cc2)C2C4CCC(C4)C32)cc1.
What is the InChIKey of [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate?
The InChIKey is OLBGWYZRSQZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-3-5-7-21-9-13-23(14-10-21)33(35)37-31-27-20-28(30-26-18-17-25(19-26)29(27)30)32(31)38-34(36)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-32H,3-8,17-20H2,1-2H3.
What are the key properties of [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate?
[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate has a molecular weight of 514.71 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate is sourced from PubChem (CID 170674035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).