trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate

C13H18O6 — CID 101333550

IUPACtrimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
SMILESC=C/C=C(\C(=O)OC)[C@@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O6/c1-6-7-9(11(14)17-3)8(2)10(12(15)18-4)13(16)19-5/h6-8,10H,1H2,2-5H3/b9-7-/t8-/m1/s1
InChIKeyPXIBHHJRVKAQBE-XZZQCUQZSA-N
MW270.28 g/mol
LogP0.87
Rot. Bonds6

About trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate

trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate (PubChem CID 101333550) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
PubChem CID101333550
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nametrimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
SMILESC=C/C=C(\C(=O)OC)[C@@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O6/c1-6-7-9(11(14)17-3)8(2)10(12(15)18-4)13(16)19-5/h6-8,10H,1H2,2-5H3/b9-7-/t8-/m1/s1
InChIKeyPXIBHHJRVKAQBE-XZZQCUQZSA-N
XLogP0.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
CID 132566153
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 2-(1-aminoethyl)pent-2-enoate
CID 173355161
methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
CID 163468684
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
methyl (2E)-2-acetamidopenta-2,4-dienoate
CID 101173964
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate (CID 101333550) is trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate is C=C/C=C(\C(=O)OC)[C@@H](C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate?
The InChIKey is PXIBHHJRVKAQBE-XZZQCUQZSA-N. The full InChI is InChI=1S/C13H18O6/c1-6-7-9(11(14)17-3)8(2)10(12(15)18-4)13(16)19-5/h6-8,10H,1H2,2-5H3/b9-7-/t8-/m1/s1.
What are the key properties of trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate?
trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate is sourced from PubChem (CID 101333550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).