(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate

C29H34O4 — CID 174181590

IUPAC(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34O4/c1-2-3-7-19-10-12-21(13-11-19)29(31)33-27-18-25-23-15-14-22(16-23)24(25)17-26(27)32-28(30)20-8-5-4-6-9-20/h4-6,8-13,22-27H,2-3,7,14-18H2,1H3
InChIKeyDPHNXYJBVFAEPW-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.24
Rot. Bonds7

About (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate

(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate (PubChem CID 174181590) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
PubChem CID174181590
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34O4/c1-2-3-7-19-10-12-21(13-11-19)29(31)33-27-18-25-23-15-14-22(16-23)24(25)17-26(27)32-28(30)20-8-5-4-6-9-20/h4-6,8-13,22-27H,2-3,7,14-18H2,1H3
InChIKeyDPHNXYJBVFAEPW-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate with MolForge

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Related Compounds

[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
CID 170674035
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undecanyl] 4-propan-2-ylbenzoate
CID 170674021
amino 4-butylbenzoate
CID 68976158
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
phenyl 4-octadecylbenzoate
CID 23321542
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
butylbenzene;carbonic acid
CID 158278492

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate?
The IUPAC name of (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate (CID 174181590) is (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate.
What is the SMILES notation for (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate?
The canonical SMILES for (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate is CCCCc1ccc(C(=O)OC2CC3C4CCC(C4)C3CC2OC(=O)c2ccccc2)cc1.
What is the InChIKey of (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate?
The InChIKey is DPHNXYJBVFAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-2-3-7-19-10-12-21(13-11-19)29(31)33-27-18-25-23-15-14-22(16-23)24(25)17-26(27)32-28(30)20-8-5-4-6-9-20/h4-6,8-13,22-27H,2-3,7,14-18H2,1H3.
What are the key properties of (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate?
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate has a molecular weight of 446.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate is sourced from PubChem (CID 174181590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).