N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide

C43H85NO5 — CID 162892745

IUPACN-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
SMILESCCCC=CCCCCCC(O)(CO)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(47)42(48)44-41(38-45)43(49,39-46)37-35-33-31-12-10-8-6-4-2/h8,10,40-41,45-47,49H,3-7,9,11-39H2,1-2H3,(H,44,48)
InChIKeyXPXGQYNNHFKFNP-UHFFFAOYSA-N
MW696.15 g/mol
LogP11.02
Rot. Bonds39

About N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide

N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide (PubChem CID 162892745) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
PubChem CID162892745
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC NameN-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
SMILESCCCC=CCCCCCC(O)(CO)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(47)42(48)44-41(38-45)43(49,39-46)37-35-33-31-12-10-8-6-4-2/h8,10,40-41,45-47,49H,3-7,9,11-39H2,1-2H3,(H,44,48)
InChIKeyXPXGQYNNHFKFNP-UHFFFAOYSA-N
XLogP11.02
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 511.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?
The IUPAC name of N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide (CID 162892745) is N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide.
What is the SMILES notation for N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?
The canonical SMILES for N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide is CCCC=CCCCCCC(O)(CO)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?
The InChIKey is XPXGQYNNHFKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(47)42(48)44-41(38-45)43(49,39-46)37-35-33-31-12-10-8-6-4-2/h8,10,40-41,45-47,49H,3-7,9,11-39H2,1-2H3,(H,44,48).
What are the key properties of N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?
N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide has a molecular weight of 696.15 g/mol, XLogP of 11.02, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide is sourced from PubChem (CID 162892745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).