4,4-dimethoxy-5-methyltridecanenitrile

C16H31NO2 — CID 151093071

IUPAC4,4-dimethoxy-5-methyltridecanenitrile
SMILESCCCCCCCCC(C)C(CCC#N)(OC)OC
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-12-15(2)16(18-3,19-4)13-11-14-17/h15H,5-13H2,1-4H3
InChIKeyMMNQLLGIGNETCC-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.67
Rot. Bonds12

About 4,4-dimethoxy-5-methyltridecanenitrile

4,4-dimethoxy-5-methyltridecanenitrile (PubChem CID 151093071) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4,4-dimethoxy-5-methyltridecanenitrile.

Molecular Properties

Compound Name4,4-dimethoxy-5-methyltridecanenitrile
PubChem CID151093071
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4,4-dimethoxy-5-methyltridecanenitrile
SMILESCCCCCCCCC(C)C(CCC#N)(OC)OC
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-12-15(2)16(18-3,19-4)13-11-14-17/h15H,5-13H2,1-4H3
InChIKeyMMNQLLGIGNETCC-UHFFFAOYSA-N
XLogP4.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethoxy-5-methyltridecanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,10-dimethoxy-9-methyloctacosane
CID 151883229
7,7-dimethoxy-8-methylhexadecane
CID 150332936
5,5-dimethoxy-6-methyltetradecane
CID 150194841
10,10-dimethoxy-9-methylhenicosane
CID 150642222
21-methylhentriacontanenitrile
CID 527382
21,25-dimethylhentriacontanenitrile
CID 527376
2-methoxy-2,3-dimethylundecane
CID 150941081
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
4-(1,1-dimethoxyethyl)-3,3-dimethyldodecane
CID 150600164
4,4-dimethoxy-5-propyltridecane
CID 151317508
6-hexyltridecanenitrile
CID 129015600

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-5-methyltridecanenitrile?
The IUPAC name of 4,4-dimethoxy-5-methyltridecanenitrile (CID 151093071) is 4,4-dimethoxy-5-methyltridecanenitrile.
What is the SMILES notation for 4,4-dimethoxy-5-methyltridecanenitrile?
The canonical SMILES for 4,4-dimethoxy-5-methyltridecanenitrile is CCCCCCCCC(C)C(CCC#N)(OC)OC.
What is the InChIKey of 4,4-dimethoxy-5-methyltridecanenitrile?
The InChIKey is MMNQLLGIGNETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-7-8-9-10-12-15(2)16(18-3,19-4)13-11-14-17/h15H,5-13H2,1-4H3.
What are the key properties of 4,4-dimethoxy-5-methyltridecanenitrile?
4,4-dimethoxy-5-methyltridecanenitrile has a molecular weight of 269.43 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-5-methyltridecanenitrile is sourced from PubChem (CID 151093071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).