(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid

C21H41NO3 — CID 129016883

IUPAC(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid
SMILESCCCCNC(O)CCC/C=C\CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H41NO3/c1-2-3-19-22-20(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h9,11,20,22-23H,2-8,10,12-19H2,1H3,(H,24,25)/b11-9-
InChIKeyKPJKEXDQRCYKTQ-LUAWRHEFSA-N
MW355.56 g/mol
LogP5.41
Rot. Bonds19

About (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid

(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid (PubChem CID 129016883) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid.

Molecular Properties

Compound Name(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid
PubChem CID129016883
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid
SMILESCCCCNC(O)CCC/C=C\CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H41NO3/c1-2-3-19-22-20(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h9,11,20,22-23H,2-8,10,12-19H2,1H3,(H,24,25)/b11-9-
InChIKeyKPJKEXDQRCYKTQ-LUAWRHEFSA-N
XLogP5.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-(1-hydroxydecylamino)hexanoic acid
CID 57248490
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
(E)-nonadec-14-enoic acid
CID 101410255
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832

Frequently Asked Questions

What is the IUPAC name of (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid?
The IUPAC name of (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid (CID 129016883) is (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid.
What is the SMILES notation for (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid?
The canonical SMILES for (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid is CCCCNC(O)CCC/C=C\CCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid?
The InChIKey is KPJKEXDQRCYKTQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C21H41NO3/c1-2-3-19-22-20(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(24)25/h9,11,20,22-23H,2-8,10,12-19H2,1H3,(H,24,25)/b11-9-.
What are the key properties of (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid?
(Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.41, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-17-(butylamino)-17-hydroxyheptadec-12-enoic acid is sourced from PubChem (CID 129016883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).