N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide

C31H61NO3 — CID 11225695

IUPACN-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCCC/C=C\[C@@](C)(O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-31(3,35)29(28-33)32-30(34)26-24-22-20-18-13-11-9-7-5-2/h25,27,29,33,35H,4-24,26,28H2,1-3H3,(H,32,34)/b27-25-/t29-,31+/m0/s1
InChIKeyZJWBUXDBRAAMLB-MCCNQCBLSA-N
MW495.83 g/mol
LogP8.39
Rot. Bonds26

About N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide

N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide (PubChem CID 11225695) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide
PubChem CID11225695
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC NameN-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCCC/C=C\[C@@](C)(O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-31(3,35)29(28-33)32-30(34)26-24-22-20-18-13-11-9-7-5-2/h25,27,29,33,35H,4-24,26,28H2,1-3H3,(H,32,34)/b27-25-/t29-,31+/m0/s1
InChIKeyZJWBUXDBRAAMLB-MCCNQCBLSA-N
XLogP8.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 58.39
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

(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
CID 130252091
N-(2-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 87088598
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
N-(2-amino-2-hydroxypentan-3-yl)hexadecanamide
CID 175534176
N-[(E,2S)-1-hydroxy-3-oxooctadec-4-en-2-yl]hexanamide
CID 101346459

Frequently Asked Questions

What is the IUPAC name of N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide?
The IUPAC name of N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide (CID 11225695) is N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide.
What is the SMILES notation for N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide?
The canonical SMILES for N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide is CCCCCCCCCCCCC/C=C\[C@@](C)(O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide?
The InChIKey is ZJWBUXDBRAAMLB-MCCNQCBLSA-N. The full InChI is InChI=1S/C31H61NO3/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-31(3,35)29(28-33)32-30(34)26-24-22-20-18-13-11-9-7-5-2/h25,27,29,33,35H,4-24,26,28H2,1-3H3,(H,32,34)/b27-25-/t29-,31+/m0/s1.
What are the key properties of N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide?
N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide has a molecular weight of 495.83 g/mol, XLogP of 8.39, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,2S,3R)-1,3-dihydroxy-3-methyloctadec-4-en-2-yl]dodecanamide is sourced from PubChem (CID 11225695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).