N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide

C36H71NO2 — CID 91503776

IUPACN-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35,38H,3-16,18,20-34H2,1-2H3,(H,37,39)
InChIKeyPFICCNHZESSCEN-UHFFFAOYSA-N
MW549.97 g/mol
LogP11.37
Rot. Bonds32

About N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide

N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide (PubChem CID 91503776) has the molecular formula C36H71NO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide.

Molecular Properties

Compound NameN-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
PubChem CID91503776
Molecular FormulaC36H71NO2
Molecular Weight549.97 g/mol
Exact Mass549.55
IUPAC NameN-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35,38H,3-16,18,20-34H2,1-2H3,(H,37,39)
InChIKeyPFICCNHZESSCEN-UHFFFAOYSA-N
XLogP11.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
CID 143858807
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide?
The IUPAC name of N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide (CID 91503776) is N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide.
What is the SMILES notation for N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide?
The canonical SMILES for N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide?
The InChIKey is PFICCNHZESSCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35,38H,3-16,18,20-34H2,1-2H3,(H,37,39).
What are the key properties of N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide?
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide has a molecular weight of 549.97 g/mol, XLogP of 11.37, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide is sourced from PubChem (CID 91503776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).