(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide

C21H41NO3 — CID 169210961

IUPAC(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](O)CO
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h9-10,20,23-24H,2-8,11-19H2,1H3,(H,22,25)/b10-9-/t20-/m0/s1
InChIKeyPPAJAKNTNIOXSS-QJRAZLAKSA-N
MW355.56 g/mol
LogP4.49
Rot. Bonds18

About (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide

(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide (PubChem CID 169210961) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide
PubChem CID169210961
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](O)CO
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h9-10,20,23-24H,2-8,11-19H2,1H3,(H,22,25)/b10-9-/t20-/m0/s1
InChIKeyPPAJAKNTNIOXSS-QJRAZLAKSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide (CID 169210961) is (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](O)CO.
What is the InChIKey of (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide?
The InChIKey is PPAJAKNTNIOXSS-QJRAZLAKSA-N. The full InChI is InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h9-10,20,23-24H,2-8,11-19H2,1H3,(H,22,25)/b10-9-/t20-/m0/s1.
What are the key properties of (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide?
(Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide has a molecular weight of 355.56 g/mol, XLogP of 4.49, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-2,3-dihydroxypropyl]octadec-9-enamide is sourced from PubChem (CID 169210961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).