(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide

C26H43NO2 — CID 175755885

IUPAC(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC[C@@](C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C26H43NO2/c1-3-4-5-14-19-24(28)20-15-9-7-6-8-10-16-21-26(2,25(27)29)22-23-17-12-11-13-18-23/h9,11-13,15,17-18,24,28H,3-8,10,14,16,19-22H2,1-2H3,(H2,27,29)/b15-9-/t24-,26+/m1/s1
InChIKeyTZJNFJGBOAFRBL-QAFTXCKVSA-N
MW401.64 g/mol
LogP6.34
Rot. Bonds17

About (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide

(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide (PubChem CID 175755885) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide.

Molecular Properties

Compound Name(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide
PubChem CID175755885
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC[C@@](C)(Cc1ccccc1)C(N)=O
InChIInChI=1S/C26H43NO2/c1-3-4-5-14-19-24(28)20-15-9-7-6-8-10-16-21-26(2,25(27)29)22-23-17-12-11-13-18-23/h9,11-13,15,17-18,24,28H,3-8,10,14,16,19-22H2,1-2H3,(H2,27,29)/b15-9-/t24-,26+/m1/s1
InChIKeyTZJNFJGBOAFRBL-QAFTXCKVSA-N
XLogP6.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.34
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

(E)-1-phenyldodec-5-en-3-ol
CID 15370002
(7R)-18-amino-18-methylnonadec-9-en-7-ol
CID 91079816
(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
(7R)-18-amino-18-butyldocos-9-en-7-ol
CID 90750156
(E)-8-hydroxyicos-5-enoic acid
CID 14748256
(E)-12-hydroxyoctadec-9-enal
CID 87273358
(7R)-18-amino-18-propylhenicos-9-en-7-ol
CID 91483131
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide?
The IUPAC name of (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide (CID 175755885) is (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide.
What is the SMILES notation for (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide?
The canonical SMILES for (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide is CCCCCC[C@@H](O)C/C=C\CCCCCC[C@@](C)(Cc1ccccc1)C(N)=O.
What is the InChIKey of (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide?
The InChIKey is TZJNFJGBOAFRBL-QAFTXCKVSA-N. The full InChI is InChI=1S/C26H43NO2/c1-3-4-5-14-19-24(28)20-15-9-7-6-8-10-16-21-26(2,25(27)29)22-23-17-12-11-13-18-23/h9,11-13,15,17-18,24,28H,3-8,10,14,16,19-22H2,1-2H3,(H2,27,29)/b15-9-/t24-,26+/m1/s1.
What are the key properties of (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide?
(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide has a molecular weight of 401.64 g/mol, XLogP of 6.34, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide is sourced from PubChem (CID 175755885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).