cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate

C17H26O7 — CID 3085966

IUPACcis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCCCCC[C@@H]1C(=O)[C@@H](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/t11-,12+/m0/s1
InChIKeyGJPJKGDSKASGLS-NWDGAFQWSA-N
MW342.39 g/mol
LogP1.67
Rot. Bonds8

About cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate

cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate (PubChem CID 3085966) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Namecis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
PubChem CID3085966
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Namecis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCCCCC[C@@H]1C(=O)[C@@H](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/t11-,12+/m0/s1
InChIKeyGJPJKGDSKASGLS-NWDGAFQWSA-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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Frequently Asked Questions

What is the IUPAC name of cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The IUPAC name of cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate (CID 3085966) is cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate is CCCCCC[C@@H]1C(=O)[C@@H](C(=O)OC)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
The InChIKey is GJPJKGDSKASGLS-NWDGAFQWSA-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/t11-,12+/m0/s1.
What are the key properties of cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate?
cis-trimethyl (3S,5S)-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 cis-trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 3085966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).