2-(octadec-9-enylamino)octadecane-1,3-diol

C36H73NO2 — CID 54316909

IUPAC2-(octadec-9-enylamino)octadecane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCNC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35-39H,3-16,19-34H2,1-2H3
InChIKeySOWCNRTYLPDANW-UHFFFAOYSA-N
MW551.99 g/mol
LogP10.82
Rot. Bonds33

About 2-(octadec-9-enylamino)octadecane-1,3-diol

2-(octadec-9-enylamino)octadecane-1,3-diol (PubChem CID 54316909) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-(octadec-9-enylamino)octadecane-1,3-diol.

Molecular Properties

Compound Name2-(octadec-9-enylamino)octadecane-1,3-diol
PubChem CID54316909
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC Name2-(octadec-9-enylamino)octadecane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCNC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35-39H,3-16,19-34H2,1-2H3
InChIKeySOWCNRTYLPDANW-UHFFFAOYSA-N
XLogP10.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 510.82
H-Bond Donors ≤ 53
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

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide
CID 138318433
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812

Frequently Asked Questions

What is the IUPAC name of 2-(octadec-9-enylamino)octadecane-1,3-diol?
The IUPAC name of 2-(octadec-9-enylamino)octadecane-1,3-diol (CID 54316909) is 2-(octadec-9-enylamino)octadecane-1,3-diol.
What is the SMILES notation for 2-(octadec-9-enylamino)octadecane-1,3-diol?
The canonical SMILES for 2-(octadec-9-enylamino)octadecane-1,3-diol is CCCCCCCCC=CCCCCCCCCNC(CO)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(octadec-9-enylamino)octadecane-1,3-diol?
The InChIKey is SOWCNRTYLPDANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35-39H,3-16,19-34H2,1-2H3.
What are the key properties of 2-(octadec-9-enylamino)octadecane-1,3-diol?
2-(octadec-9-enylamino)octadecane-1,3-diol has a molecular weight of 551.99 g/mol, XLogP of 10.82, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enylamino)octadecane-1,3-diol is sourced from PubChem (CID 54316909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).