methyl 4-(octadec-9-enoylamino)butanoate

C23H43NO3 — CID 154051875

IUPACmethyl 4-(octadec-9-enoylamino)butanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23(26)27-2/h10-11H,3-9,12-21H2,1-2H3,(H,24,25)
InChIKeyRHDBZARHQXWYES-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.09
Rot. Bonds19

About methyl 4-(octadec-9-enoylamino)butanoate

methyl 4-(octadec-9-enoylamino)butanoate (PubChem CID 154051875) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is methyl 4-(octadec-9-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(octadec-9-enoylamino)butanoate
PubChem CID154051875
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Namemethyl 4-(octadec-9-enoylamino)butanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23(26)27-2/h10-11H,3-9,12-21H2,1-2H3,(H,24,25)
InChIKeyRHDBZARHQXWYES-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of methyl 4-(octadec-9-enoylamino)butanoate?
The IUPAC name of methyl 4-(octadec-9-enoylamino)butanoate (CID 154051875) is methyl 4-(octadec-9-enoylamino)butanoate.
What is the SMILES notation for methyl 4-(octadec-9-enoylamino)butanoate?
The canonical SMILES for methyl 4-(octadec-9-enoylamino)butanoate is CCCCCCCCC=CCCCCCCCC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(octadec-9-enoylamino)butanoate?
The InChIKey is RHDBZARHQXWYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23(26)27-2/h10-11H,3-9,12-21H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-(octadec-9-enoylamino)butanoate?
methyl 4-(octadec-9-enoylamino)butanoate has a molecular weight of 381.60 g/mol, XLogP of 6.09, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(octadec-9-enoylamino)butanoate is sourced from PubChem (CID 154051875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).