N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide

C22H45NO4 — CID 54546266

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide
SMILESCCCCCCCCCC(CCCCCCC)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C22H45NO4/c1-3-5-7-9-10-12-14-16-20(15-13-11-8-6-4-2)21(27)23-22(17-24,18-25)19-26/h20,24-26H,3-19H2,1-2H3,(H,23,27)
InChIKeyZGSQJKPZHQEHFT-UHFFFAOYSA-N
MW387.61 g/mol
LogP3.94
Rot. Bonds19

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide (PubChem CID 54546266) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide
PubChem CID54546266
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide
SMILESCCCCCCCCCC(CCCCCCC)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C22H45NO4/c1-3-5-7-9-10-12-14-16-20(15-13-11-8-6-4-2)21(27)23-22(17-24,18-25)19-26/h20,24-26H,3-19H2,1-2H3,(H,23,27)
InChIKeyZGSQJKPZHQEHFT-UHFFFAOYSA-N
XLogP3.94
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide (CID 54546266) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide is CCCCCCCCCC(CCCCCCC)C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide?
The InChIKey is ZGSQJKPZHQEHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4/c1-3-5-7-9-10-12-14-16-20(15-13-11-8-6-4-2)21(27)23-22(17-24,18-25)19-26/h20,24-26H,3-19H2,1-2H3,(H,23,27).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide has a molecular weight of 387.61 g/mol, XLogP of 3.94, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-heptylundecanamide is sourced from PubChem (CID 54546266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).