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

C40H79NO3 — CID 118797948

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C40H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-23-22-24-27-30-33-37(3)5-2/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t37?,38-,39+/m0/s1
InChIKeyHEHDEKNNWUZWMV-GNRKIYGESA-N
MW622.08 g/mol
LogP11.76
Rot. Bonds35

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

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide (PubChem CID 118797948) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide
PubChem CID118797948
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C40H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-23-22-24-27-30-33-37(3)5-2/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t37?,38-,39+/m0/s1
InChIKeyHEHDEKNNWUZWMV-GNRKIYGESA-N
XLogP11.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.76
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]tricosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide (CID 118797948) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCCC(=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]tricosanamide?
The InChIKey is HEHDEKNNWUZWMV-GNRKIYGESA-N. The full InChI is InChI=1S/C40H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-23-22-24-27-30-33-37(3)5-2/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t37?,38-,39+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide has a molecular weight of 622.08 g/mol, XLogP of 11.76, 35 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]tricosanamide is sourced from PubChem (CID 118797948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).