trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate

C16H24O6 — CID 5370005

IUPACtrimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(7-6-8-12(2)10-14(17)20-3)9-13(15(18)21-4)16(19)22-5/h7,10,13H,6,8-9H2,1-5H3/b11-7+,12-10+
InChIKeyHFWJLWSJLPMACS-CRALUGIISA-N
MW312.36 g/mol
LogP2.18
Rot. Bonds8

About trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate

trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate (PubChem CID 5370005) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate
PubChem CID5370005
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametrimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O6/c1-11(7-6-8-12(2)10-14(17)20-3)9-13(15(18)21-4)16(19)22-5/h7,10,13H,6,8-9H2,1-5H3/b11-7+,12-10+
InChIKeyHFWJLWSJLPMACS-CRALUGIISA-N
XLogP2.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate?
The IUPAC name of trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate (CID 5370005) is trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate.
What is the SMILES notation for trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate?
The canonical SMILES for trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate is COC(=O)/C=C(\C)CC/C=C(\C)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate?
The InChIKey is HFWJLWSJLPMACS-CRALUGIISA-N. The full InChI is InChI=1S/C16H24O6/c1-11(7-6-8-12(2)10-14(17)20-3)9-13(15(18)21-4)16(19)22-5/h7,10,13H,6,8-9H2,1-5H3/b11-7+,12-10+.
What are the key properties of trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate?
trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3E,7E)-3,7-dimethylocta-3,7-diene-1,1,8-tricarboxylate is sourced from PubChem (CID 5370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).