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

C33H65NO3 — CID 118797947

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C33H65NO3/c1-4-6-7-8-9-10-11-12-13-14-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-16-15-17-20-23-26-30(3)5-2/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t30?,31-,32+/m0/s1
InChIKeyDETAYNXMLFLQSA-QLQMESJUSA-N
MW523.89 g/mol
LogP9.03
Rot. Bonds28

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

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide (PubChem CID 118797947) has the molecular formula C33H65NO3 and a molecular weight of 523.89 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide
PubChem CID118797947
Molecular FormulaC33H65NO3
Molecular Weight523.89 g/mol
Exact Mass523.50
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C33H65NO3/c1-4-6-7-8-9-10-11-12-13-14-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-16-15-17-20-23-26-30(3)5-2/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t30?,31-,32+/m0/s1
InChIKeyDETAYNXMLFLQSA-QLQMESJUSA-N
XLogP9.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 59.03
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]hexadecanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide (CID 118797947) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=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]hexadecanamide?
The InChIKey is DETAYNXMLFLQSA-QLQMESJUSA-N. The full InChI is InChI=1S/C33H65NO3/c1-4-6-7-8-9-10-11-12-13-14-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-16-15-17-20-23-26-30(3)5-2/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t30?,31-,32+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide has a molecular weight of 523.89 g/mol, XLogP of 9.03, 28 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]hexadecanamide is sourced from PubChem (CID 118797947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).