3-[3-(trimethoxymethyl)decoxy]propanenitrile

C17H33NO4 — CID 152608959

IUPAC3-[3-(trimethoxymethyl)decoxy]propanenitrile
SMILESCCCCCCCC(CCOCCC#N)C(OC)(OC)OC
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-11-16(12-15-22-14-10-13-18)17(19-2,20-3)21-4/h16H,5-12,14-15H2,1-4H3
InChIKeyYZCNUNMGKDFLKP-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.88
Rot. Bonds15

About 3-[3-(trimethoxymethyl)decoxy]propanenitrile

3-[3-(trimethoxymethyl)decoxy]propanenitrile (PubChem CID 152608959) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-[3-(trimethoxymethyl)decoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-(trimethoxymethyl)decoxy]propanenitrile
PubChem CID152608959
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name3-[3-(trimethoxymethyl)decoxy]propanenitrile
SMILESCCCCCCCC(CCOCCC#N)C(OC)(OC)OC
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-11-16(12-15-22-14-10-13-18)17(19-2,20-3)21-4/h16H,5-12,14-15H2,1-4H3
InChIKeyYZCNUNMGKDFLKP-UHFFFAOYSA-N
XLogP3.88
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(trimethoxymethyl)tridecane
CID 151806345
10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane
CID 151178773
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257
5-(2-cyanoethoxymethyl)decanenitrile
CID 166999633
1-methylsulfanyl-4-(trimethoxymethyl)dodecane
CID 150283206
4-pentoxybutanenitrile
CID 43275140
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trimethoxymethyl)decoxy]propanenitrile?
The IUPAC name of 3-[3-(trimethoxymethyl)decoxy]propanenitrile (CID 152608959) is 3-[3-(trimethoxymethyl)decoxy]propanenitrile.
What is the SMILES notation for 3-[3-(trimethoxymethyl)decoxy]propanenitrile?
The canonical SMILES for 3-[3-(trimethoxymethyl)decoxy]propanenitrile is CCCCCCCC(CCOCCC#N)C(OC)(OC)OC.
What is the InChIKey of 3-[3-(trimethoxymethyl)decoxy]propanenitrile?
The InChIKey is YZCNUNMGKDFLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-5-6-7-8-9-11-16(12-15-22-14-10-13-18)17(19-2,20-3)21-4/h16H,5-12,14-15H2,1-4H3.
What are the key properties of 3-[3-(trimethoxymethyl)decoxy]propanenitrile?
3-[3-(trimethoxymethyl)decoxy]propanenitrile has a molecular weight of 315.45 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trimethoxymethyl)decoxy]propanenitrile is sourced from PubChem (CID 152608959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).