trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate

C15H24O6 — CID 14021639

IUPACtrimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCC/C=C(\C)CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O6/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyDQYQEZJNCLTXOX-YRNVUSSQSA-N
MW300.35 g/mol
LogP2.02
Rot. Bonds9

About trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate

trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate (PubChem CID 14021639) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate
PubChem CID14021639
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametrimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCC/C=C(\C)CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O6/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyDQYQEZJNCLTXOX-YRNVUSSQSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Methyl rhodinolate
CID 61290
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Methyl (3R)-3,7-dimethyloct-6-enoate
CID 10976170
Methyl (3S)-3,7-dimethyloct-6-enoate
CID 11745305
Diethyl 2-pent-4-enylpropanedioate
CID 361718
methyl (2R)-2,7-dimethyloct-6-enoate
CID 163009702
Ethyl 3,7-dimethyloct-6-enoate
CID 549715
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
6-Octenoic acid, 7-methyl-3-oxo-, methyl ester
CID 10910216
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate?
The IUPAC name of trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate (CID 14021639) is trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate.
What is the SMILES notation for trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate?
The canonical SMILES for trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate is COC(=O)CCC/C=C(\C)CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate?
The InChIKey is DQYQEZJNCLTXOX-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H24O6/c1-11(7-5-6-8-13(16)19-2)9-10-12(14(17)20-3)15(18)21-4/h7,12H,5-6,8-10H2,1-4H3/b11-7+.
What are the key properties of trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate?
trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate is sourced from PubChem (CID 14021639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).