12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile

C22H43NO4 — CID 57140903

IUPAC12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile
SMILESCCCCCC(CO)(CO)C(CO)(CO)CCCCCCCCCCC#N
InChIInChI=1S/C22H43NO4/c1-2-3-11-14-21(17-24,18-25)22(19-26,20-27)15-12-9-7-5-4-6-8-10-13-16-23/h24-27H,2-15,17-20H2,1H3
InChIKeyDHYBZPBAEPJCLQ-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.93
Rot. Bonds19

About 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile

12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile (PubChem CID 57140903) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile.

Molecular Properties

Compound Name12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile
PubChem CID57140903
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile
SMILESCCCCCC(CO)(CO)C(CO)(CO)CCCCCCCCCCC#N
InChIInChI=1S/C22H43NO4/c1-2-3-11-14-21(17-24,18-25)22(19-26,20-27)15-12-9-7-5-4-6-8-10-13-16-23/h24-27H,2-15,17-20H2,1H3
InChIKeyDHYBZPBAEPJCLQ-UHFFFAOYSA-N
XLogP3.93
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile?
The IUPAC name of 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile (CID 57140903) is 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile.
What is the SMILES notation for 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile?
The canonical SMILES for 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile is CCCCCC(CO)(CO)C(CO)(CO)CCCCCCCCCCC#N.
What is the InChIKey of 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile?
The InChIKey is DHYBZPBAEPJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-2-3-11-14-21(17-24,18-25)22(19-26,20-27)15-12-9-7-5-4-6-8-10-13-16-23/h24-27H,2-15,17-20H2,1H3.
What are the key properties of 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile?
12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile has a molecular weight of 385.59 g/mol, XLogP of 3.93, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetrakis(hydroxymethyl)octadecanenitrile is sourced from PubChem (CID 57140903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).