propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate

C18H28O10 — CID 173404531

IUPACpropanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)OC)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C15H24O6.C3H4O4/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4;4-2(5)1-3(6)7/h7,12H,5-6,8-10H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyRDCKGKKLPVTSBA-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.56
Rot. Bonds11

About propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate

propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate (PubChem CID 173404531) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate.

Molecular Properties

Compound Namepropanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate
PubChem CID173404531
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Namepropanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)OC)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C15H24O6.C3H4O4/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4;4-2(5)1-3(6)7/h7,12H,5-6,8-10H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyRDCKGKKLPVTSBA-UHFFFAOYSA-N
XLogP1.56
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate?
The IUPAC name of propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate (CID 173404531) is propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate.
What is the SMILES notation for propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate?
The canonical SMILES for propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate is COC(=O)CCCC=C(C)CCC(C(=O)OC)C(=O)OC.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate?
The InChIKey is RDCKGKKLPVTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6.C3H4O4/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4;4-2(5)1-3(6)7/h7,12H,5-6,8-10H2,1-4H3;1H2,(H,4,5)(H,6,7).
What are the key properties of propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate?
propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate has a molecular weight of 404.41 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;trimethyl 4-methyloct-4-ene-1,1,8-tricarboxylate is sourced from PubChem (CID 173404531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).