N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide

C38H75NO3 — CID 118797943

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1
InChIKeyBAAWUSZMJHOHIC-GKJWFTAISA-N
MW594.02 g/mol
LogP10.98
Rot. Bonds33

About N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide (PubChem CID 118797943) has the molecular formula C38H75NO3 and a molecular weight of 594.02 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide
PubChem CID118797943
Molecular FormulaC38H75NO3
Molecular Weight594.02 g/mol
Exact Mass593.57
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1
InChIKeyBAAWUSZMJHOHIC-GKJWFTAISA-N
XLogP10.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 510.98
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 N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide (CID 118797943) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide?
The InChIKey is BAAWUSZMJHOHIC-GKJWFTAISA-N. The full InChI is InChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide has a molecular weight of 594.02 g/mol, XLogP of 10.98, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide is sourced from PubChem (CID 118797943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).