trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate

C17H26O7 — CID 21156111

IUPACtrimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCCCCCC1C(=O)C(C(=O)OC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O7/c1-5-6-7-8-9-12-13(18)11(14(19)22-2)10-17(12,15(20)23-3)16(21)24-4/h11-12H,5-10H2,1-4H3
InChIKeyGJPJKGDSKASGLS-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.67
Rot. Bonds8

About trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate

trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate (PubChem CID 21156111) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
PubChem CID21156111
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nametrimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCCCCCC1C(=O)C(C(=O)OC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O7/c1-5-6-7-8-9-12-13(18)11(14(19)22-2)10-17(12,15(20)23-3)16(21)24-4/h11-12H,5-10H2,1-4H3
InChIKeyGJPJKGDSKASGLS-UHFFFAOYSA-N
XLogP1.67
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11121900
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
methyl 2-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 45098848
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 98133884

Frequently Asked Questions

What is the IUPAC name of trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate (CID 21156111) is trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate is CCCCCCC1C(=O)C(C(=O)OC)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The InChIKey is GJPJKGDSKASGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-5-6-7-8-9-12-13(18)11(14(19)22-2)10-17(12,15(20)23-3)16(21)24-4/h11-12H,5-10H2,1-4H3.
What are the key properties of trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate has a molecular weight of 342.39 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 21156111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).