methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate

C37H68O4 — CID 54026694

IUPACmethyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-32-36(39)35(31-26-23-24-29-34-38)30-25-20-17-15-16-19-22-28-33-37(40)41-2/h10-11,34-35H,3-9,12-33H2,1-2H3
InChIKeyLCRGHWCFXUOFOE-UHFFFAOYSA-N
MW576.95 g/mol
LogP11.43
Rot. Bonds33

About methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate

methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate (PubChem CID 54026694) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate.

Molecular Properties

Compound Namemethyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
PubChem CID54026694
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Namemethyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-32-36(39)35(31-26-23-24-29-34-38)30-25-20-17-15-16-19-22-28-33-37(40)41-2/h10-11,34-35H,3-9,12-33H2,1-2H3
InChIKeyLCRGHWCFXUOFOE-UHFFFAOYSA-N
XLogP11.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 511.43
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'}

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Related Compounds

ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
CID 54563844
6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
methyl (E)-octadec-7-enoate
CID 5364440
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-12-enoate
CID 5364503
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113

Frequently Asked Questions

What is the IUPAC name of methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate?
The IUPAC name of methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate (CID 54026694) is methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate.
What is the SMILES notation for methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate?
The canonical SMILES for methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate is CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate?
The InChIKey is LCRGHWCFXUOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-32-36(39)35(31-26-23-24-29-34-38)30-25-20-17-15-16-19-22-28-33-37(40)41-2/h10-11,34-35H,3-9,12-33H2,1-2H3.
What are the key properties of methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate?
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate has a molecular weight of 576.95 g/mol, XLogP of 11.43, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate is sourced from PubChem (CID 54026694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).