methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate

C19H26O4 — CID 23427927

IUPACmethyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate
SMILESCCC(=O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-18(21)14-10-7-9-13-17(16-20)12-8-5-4-6-11-15-19(22)23-2/h5,7-10,13-14,16H,3-4,6,11-12,15H2,1-2H3/b8-5-,9-7+,14-10+,17-13+
InChIKeyYMUSIXKANAAQHB-QYZXUUGCSA-N
MW318.41 g/mol
LogP3.88
Rot. Bonds12

About methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate

methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate (PubChem CID 23427927) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate
PubChem CID23427927
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate
SMILESCCC(=O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-18(21)14-10-7-9-13-17(16-20)12-8-5-4-6-11-15-19(22)23-2/h5,7-10,13-14,16H,3-4,6,11-12,15H2,1-2H3/b8-5-,9-7+,14-10+,17-13+
InChIKeyYMUSIXKANAAQHB-QYZXUUGCSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-non-3-enedioate
CID 14690983
dimethyl (E)-hexacos-3-enedioate
CID 118195406
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 8-formyl-10,10-dimethoxydeca-5,8-dienoate
CID 71326659
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
(6Z,9E,11E,13E)-9-formyl-15-hydroxyheptadeca-6,9,11,13-tetraenoic acid
CID 171121044
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate?
The IUPAC name of methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate (CID 23427927) is methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate.
What is the SMILES notation for methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate?
The canonical SMILES for methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate is CCC(=O)/C=C/C=C/C=C(/C=O)C/C=C\CCCCC(=O)OC.
What is the InChIKey of methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate?
The InChIKey is YMUSIXKANAAQHB-QYZXUUGCSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-18(21)14-10-7-9-13-17(16-20)12-8-5-4-6-11-15-19(22)23-2/h5,7-10,13-14,16H,3-4,6,11-12,15H2,1-2H3/b8-5-,9-7+,14-10+,17-13+.
What are the key properties of methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate?
methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate has a molecular weight of 318.41 g/mol, XLogP of 3.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,9E,11E,13E)-9-formyl-15-oxoheptadeca-6,9,11,13-tetraenoate is sourced from PubChem (CID 23427927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).