1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate

C25H49NO4 — CID 90331953

IUPAC1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)N(C(C)O)C(C)O
InChIInChI=1S/C25H49NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24(6-2)26(22(3)27)23(4)28/h13-14,22-24,27-28H,5-12,15-21H2,1-4H3/b14-13-
InChIKeyJPGSMONTTNIHCN-YPKPFQOOSA-N
MW427.67 g/mol
LogP6.28
Rot. Bonds20

About 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate

1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate (PubChem CID 90331953) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate
PubChem CID90331953
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)N(C(C)O)C(C)O
InChIInChI=1S/C25H49NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24(6-2)26(22(3)27)23(4)28/h13-14,22-24,27-28H,5-12,15-21H2,1-4H3/b14-13-
InChIKeyJPGSMONTTNIHCN-YPKPFQOOSA-N
XLogP6.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl (Z)-octadec-9-enoate
CID 12739678
tri(propan-2-yl)silyl (Z)-octadec-9-enoate
CID 156904918
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
CID 87844912
propan-2-yl (E)-dodec-5-enoate
CID 91750680
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
1-propan-2-yloxypropyl (Z)-octadec-9-enoate
CID 87553382

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate?
The IUPAC name of 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate (CID 90331953) is 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate?
The canonical SMILES for 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)N(C(C)O)C(C)O.
What is the InChIKey of 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate?
The InChIKey is JPGSMONTTNIHCN-YPKPFQOOSA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24(6-2)26(22(3)27)23(4)28/h13-14,22-24,27-28H,5-12,15-21H2,1-4H3/b14-13-.
What are the key properties of 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate?
1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate has a molecular weight of 427.67 g/mol, XLogP of 6.28, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-hydroxyethyl)amino]propyl (Z)-octadec-9-enoate is sourced from PubChem (CID 90331953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).