dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate

C34H54O4 — CID 12073776

IUPACdimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
SMILESCOC(=O)CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCCC(=O)OC
InChIInChI=1S/C34H54O4/c1-37-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)38-2/h3-14H,15-32H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+
InChIKeyXHODOPUQZWYEDW-PXNMIUTMSA-N
MW526.80 g/mol
LogP9.69
Rot. Bonds25

About dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate

dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate (PubChem CID 12073776) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate.

Molecular Properties

Compound Namedimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
PubChem CID12073776
Molecular FormulaC34H54O4
Molecular Weight526.80 g/mol
Exact Mass526.40
IUPAC Namedimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
SMILESCOC(=O)CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCCC(=O)OC
InChIInChI=1S/C34H54O4/c1-37-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)38-2/h3-14H,15-32H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+
InChIKeyXHODOPUQZWYEDW-PXNMIUTMSA-N
XLogP9.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate with MolForge

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Related Compounds

methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (E)-10-oxodec-8-enoate
CID 5362752
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-octadec-15-enoate
CID 12963319
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963

Frequently Asked Questions

What is the IUPAC name of dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate?
The IUPAC name of dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate (CID 12073776) is dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate.
What is the SMILES notation for dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate?
The canonical SMILES for dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate is COC(=O)CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate?
The InChIKey is XHODOPUQZWYEDW-PXNMIUTMSA-N. The full InChI is InChI=1S/C34H54O4/c1-37-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)38-2/h3-14H,15-32H2,1-2H3/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+.
What are the key properties of dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate?
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate has a molecular weight of 526.80 g/mol, XLogP of 9.69, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate is sourced from PubChem (CID 12073776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).