(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid

C26H51NO3 — CID 139709478

IUPAC(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid
SMILESCCCCCCCC(O)NCCCCCCCCCCCCCCC/C=C/C(=O)O
InChIInChI=1S/C26H51NO3/c1-2-3-4-16-19-22-25(28)27-24-21-18-15-13-11-9-7-5-6-8-10-12-14-17-20-23-26(29)30/h20,23,25,27-28H,2-19,21-22,24H2,1H3,(H,29,30)/b23-20+
InChIKeyYYNARMUPYPNOLO-BSYVCWPDSA-N
MW425.70 g/mol
LogP7.36
Rot. Bonds24

About (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid

(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid (PubChem CID 139709478) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid.

Molecular Properties

Compound Name(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid
PubChem CID139709478
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid
SMILESCCCCCCCC(O)NCCCCCCCCCCCCCCC/C=C/C(=O)O
InChIInChI=1S/C26H51NO3/c1-2-3-4-16-19-22-25(28)27-24-21-18-15-13-11-9-7-5-6-8-10-12-14-17-20-23-26(29)30/h20,23,25,27-28H,2-19,21-22,24H2,1H3,(H,29,30)/b23-20+
InChIKeyYYNARMUPYPNOLO-BSYVCWPDSA-N
XLogP7.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.36
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
undec-2-enoic acid
CID 519180
11-hydroxypentadec-2-enoic acid
CID 162983544
10-methylheptadec-2-enoic acid
CID 176885853
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid?
The IUPAC name of (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid (CID 139709478) is (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid.
What is the SMILES notation for (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid?
The canonical SMILES for (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid is CCCCCCCC(O)NCCCCCCCCCCCCCCC/C=C/C(=O)O.
What is the InChIKey of (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid?
The InChIKey is YYNARMUPYPNOLO-BSYVCWPDSA-N. The full InChI is InChI=1S/C26H51NO3/c1-2-3-4-16-19-22-25(28)27-24-21-18-15-13-11-9-7-5-6-8-10-12-14-17-20-23-26(29)30/h20,23,25,27-28H,2-19,21-22,24H2,1H3,(H,29,30)/b23-20+.
What are the key properties of (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid?
(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid has a molecular weight of 425.70 g/mol, XLogP of 7.36, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid is sourced from PubChem (CID 139709478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).