(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide

C23H45NO4 — CID 139887026

IUPAC(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide
SMILESCCCCCCC(O)C/C=C\CCCCCCC(CCC)C(=O)N(CO)CO
InChIInChI=1S/C23H45NO4/c1-3-5-6-13-17-22(27)18-14-11-9-7-8-10-12-16-21(15-4-2)23(28)24(19-25)20-26/h11,14,21-22,25-27H,3-10,12-13,15-20H2,1-2H3/b14-11-
InChIKeyNYVGTPBJSIKTMR-KAMYIIQDSA-N
MW399.62 g/mol
LogP4.75
Rot. Bonds19

About (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide

(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide (PubChem CID 139887026) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide.

Molecular Properties

Compound Name(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide
PubChem CID139887026
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide
SMILESCCCCCCC(O)C/C=C\CCCCCCC(CCC)C(=O)N(CO)CO
InChIInChI=1S/C23H45NO4/c1-3-5-6-13-17-22(27)18-14-11-9-7-8-10-12-16-21(15-4-2)23(28)24(19-25)20-26/h11,14,21-22,25-27H,3-10,12-13,15-20H2,1-2H3/b14-11-
InChIKeyNYVGTPBJSIKTMR-KAMYIIQDSA-N
XLogP4.75
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N,N-bis(hydroxymethyl)-2-propyloctadecanamide
CID 139887023
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
CID 91497210
(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 54250434
(Z,12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 87293567
(E)-heptadec-7-en-5-ol
CID 122442571
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(E)-12-hydroxyoctadec-9-enal
CID 87273358
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide?
The IUPAC name of (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide (CID 139887026) is (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide.
What is the SMILES notation for (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide?
The canonical SMILES for (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide is CCCCCCC(O)C/C=C\CCCCCCC(CCC)C(=O)N(CO)CO.
What is the InChIKey of (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide?
The InChIKey is NYVGTPBJSIKTMR-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H45NO4/c1-3-5-6-13-17-22(27)18-14-11-9-7-8-10-12-16-21(15-4-2)23(28)24(19-25)20-26/h11,14,21-22,25-27H,3-10,12-13,15-20H2,1-2H3/b14-11-.
What are the key properties of (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide?
(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide has a molecular weight of 399.62 g/mol, XLogP of 4.75, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide is sourced from PubChem (CID 139887026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).