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

C34H67NO3 — CID 118797946

IUPACN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C34H67NO3/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-17-16-18-21-24-27-31(3)5-2/h25,28,31-33,36-37H,4-24,26-27,29-30H2,1-3H3,(H,35,38)/b28-25+/t31?,32-,33+/m0/s1
InChIKeyNQJBRXDZDNXGGL-ZWTFWLHVSA-N
MW537.91 g/mol
LogP9.42
Rot. Bonds29

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

N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide (PubChem CID 118797946) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide
PubChem CID118797946
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
InChIInChI=1S/C34H67NO3/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-17-16-18-21-24-27-31(3)5-2/h25,28,31-33,36-37H,4-24,26-27,29-30H2,1-3H3,(H,35,38)/b28-25+/t31?,32-,33+/m0/s1
InChIKeyNQJBRXDZDNXGGL-ZWTFWLHVSA-N
XLogP9.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 59.42
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]heptadecanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide (CID 118797946) is N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide is CCCCCCCCCCCCCCCCC(=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]heptadecanamide?
The InChIKey is NQJBRXDZDNXGGL-ZWTFWLHVSA-N. The full InChI is InChI=1S/C34H67NO3/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-17-16-18-21-24-27-31(3)5-2/h25,28,31-33,36-37H,4-24,26-27,29-30H2,1-3H3,(H,35,38)/b28-25+/t31?,32-,33+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide?
N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide has a molecular weight of 537.91 g/mol, XLogP of 9.42, 29 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]heptadecanamide is sourced from PubChem (CID 118797946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).