1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate

C18H33NO4 — CID 54522189

IUPAC1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCC=COC(=O)[C@@H](N)CCC(=O)OC
InChIInChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-15-23-18(21)16(19)13-14-17(20)22-2/h12,15-16H,3-11,13-14,19H2,1-2H3/t16-/m0/s1
InChIKeyYQOXQSIZYHZVSU-INIZCTEOSA-N
MW327.47 g/mol
LogP3.85
Rot. Bonds14

About 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate

1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate (PubChem CID 54522189) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate
PubChem CID54522189
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCC=COC(=O)[C@@H](N)CCC(=O)OC
InChIInChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-15-23-18(21)16(19)13-14-17(20)22-2/h12,15-16H,3-11,13-14,19H2,1-2H3/t16-/m0/s1
InChIKeyYQOXQSIZYHZVSU-INIZCTEOSA-N
XLogP3.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl dodec-5-enoate
CID 86010951
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)-octadec-12-enoate
CID 5364503
methyl (E)-2-aminododec-6-enoate
CID 175078394
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate (CID 54522189) is 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate is CCCCCCCCCCC=COC(=O)[C@@H](N)CCC(=O)OC.
What is the InChIKey of 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate?
The InChIKey is YQOXQSIZYHZVSU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H33NO4/c1-3-4-5-6-7-8-9-10-11-12-15-23-18(21)16(19)13-14-17(20)22-2/h12,15-16H,3-11,13-14,19H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate?
1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate has a molecular weight of 327.47 g/mol, XLogP of 3.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 54522189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).