2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile

C20H31NO3 — CID 90277010

IUPAC2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCCCCCCCCCCO)c(CO)c1
InChIInChI=1S/C20H31NO3/c21-13-12-18-10-11-20(19(16-18)17-23)24-15-9-7-5-3-1-2-4-6-8-14-22/h10-11,16,22-23H,1-9,12,14-15,17H2
InChIKeySMOBYHOWGTZIHX-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.13
Rot. Bonds14

About 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile

2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile (PubChem CID 90277010) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile
PubChem CID90277010
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCCCCCCCCCCO)c(CO)c1
InChIInChI=1S/C20H31NO3/c21-13-12-18-10-11-20(19(16-18)17-23)24-15-9-7-5-3-1-2-4-6-8-14-22/h10-11,16,22-23H,1-9,12,14-15,17H2
InChIKeySMOBYHOWGTZIHX-UHFFFAOYSA-N
XLogP4.13
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
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 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile (CID 90277010) is 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile is N#CCc1ccc(OCCCCCCCCCCCO)c(CO)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile?
The InChIKey is SMOBYHOWGTZIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c21-13-12-18-10-11-20(19(16-18)17-23)24-15-9-7-5-3-1-2-4-6-8-14-22/h10-11,16,22-23H,1-9,12,14-15,17H2.
What are the key properties of 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile?
2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile has a molecular weight of 333.47 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile is sourced from PubChem (CID 90277010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).