(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

C25H26O4 — CID 172765833

IUPAC(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCC1(OC(=O)c2cccc(C3CC4C(=O)C3C3C5C=CC(C5=O)C43)c2)CCCC1
InChIInChI=1S/C25H26O4/c1-25(9-2-3-10-25)29-24(28)14-6-4-5-13(11-14)17-12-18-19-15-7-8-16(22(15)26)20(19)21(17)23(18)27/h4-8,11,15-21H,2-3,9-10,12H2,1H3
InChIKeyMHLIFEONCXTINI-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.10
Rot. Bonds3

About (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (PubChem CID 172765833) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
PubChem CID172765833
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCC1(OC(=O)c2cccc(C3CC4C(=O)C3C3C5C=CC(C5=O)C43)c2)CCCC1
InChIInChI=1S/C25H26O4/c1-25(9-2-3-10-25)29-24(28)14-6-4-5-13(11-14)17-12-18-19-15-7-8-16(22(15)26)20(19)21(17)23(18)27/h4-8,11,15-21H,2-3,9-10,12H2,1H3
InChIKeyMHLIFEONCXTINI-UHFFFAOYSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
(1-methylcyclopropyl) benzoate
CID 14416714
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
CID 58617185
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794333
[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
CID 89022191
(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
CID 177097512
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The IUPAC name of (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (CID 172765833) is (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.
What is the SMILES notation for (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The canonical SMILES for (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is CC1(OC(=O)c2cccc(C3CC4C(=O)C3C3C5C=CC(C5=O)C43)c2)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The InChIKey is MHLIFEONCXTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-25(9-2-3-10-25)29-24(28)14-6-4-5-13(11-14)17-12-18-19-15-7-8-16(22(15)26)20(19)21(17)23(18)27/h4-8,11,15-21H,2-3,9-10,12H2,1H3.
What are the key properties of (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate has a molecular weight of 390.48 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is sourced from PubChem (CID 172765833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).