1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

C21H36O4 — CID 139804937

IUPAC1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC
InChIInChI=1S/C21H36O4/c1-5-6-7-8-9-10-11-12-13-14-17-25-21(23)19(3)16-15-18(2)20(22)24-4/h15-16H,5-14,17H2,1-4H3/b18-15+,19-16+
InChIKeyWRXAODNZLLVUJI-GTLAIDDRSA-N
MW352.52 g/mol
LogP5.52
Rot. Bonds14

About 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (PubChem CID 139804937) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
PubChem CID139804937
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC
InChIInChI=1S/C21H36O4/c1-5-6-7-8-9-10-11-12-13-14-17-25-21(23)19(3)16-15-18(2)20(22)24-4/h15-16H,5-14,17H2,1-4H3/b18-15+,19-16+
InChIKeyWRXAODNZLLVUJI-GTLAIDDRSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 155757614
undecyl (E)-2-methylbut-2-enoate
CID 91701896
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796
hexyl 3-dimethylsilyl-2-methylprop-2-enoate
CID 174714352
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The IUPAC name of 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (CID 139804937) is 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is CCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC.
What is the InChIKey of 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The InChIKey is WRXAODNZLLVUJI-GTLAIDDRSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-6-7-8-9-10-11-12-13-14-17-25-21(23)19(3)16-15-18(2)20(22)24-4/h15-16H,5-14,17H2,1-4H3/b18-15+,19-16+.
What are the key properties of 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate has a molecular weight of 352.52 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is sourced from PubChem (CID 139804937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).