1-isocyanato-23-methyltetracosane

C26H51NO — CID 140840712

IUPAC1-isocyanato-23-methyltetracosane
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C26H51NO/c1-26(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-25-28/h26H,3-24H2,1-2H3
InChIKeyVXEBBIKNABMVAZ-UHFFFAOYSA-N
MW393.70 g/mol
LogP9.17
Rot. Bonds23

About 1-isocyanato-23-methyltetracosane

1-isocyanato-23-methyltetracosane (PubChem CID 140840712) has the molecular formula C26H51NO and a molecular weight of 393.70 g/mol. Its IUPAC name is 1-isocyanato-23-methyltetracosane.

Molecular Properties

Compound Name1-isocyanato-23-methyltetracosane
PubChem CID140840712
Molecular FormulaC26H51NO
Molecular Weight393.70 g/mol
Exact Mass393.40
IUPAC Name1-isocyanato-23-methyltetracosane
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C26H51NO/c1-26(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-25-28/h26H,3-24H2,1-2H3
InChIKeyVXEBBIKNABMVAZ-UHFFFAOYSA-N
XLogP9.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-methylpentane
CID 12705326
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
diethoxy(7-isocyanatoheptan-2-yl)silane
CID 154084037
1-isocyanatodotriacontane
CID 87857577
8-methyl-1-nitrosononane
CID 163867680
1,9-diisocyanato-7,8,10-trimethylundecane
CID 175032779
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072
1,1,5-triisocyanatopentane
CID 134346461
1,6-diisocyanato-5,6-dimethylheptane
CID 3033881

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-23-methyltetracosane?
The IUPAC name of 1-isocyanato-23-methyltetracosane (CID 140840712) is 1-isocyanato-23-methyltetracosane.
What is the SMILES notation for 1-isocyanato-23-methyltetracosane?
The canonical SMILES for 1-isocyanato-23-methyltetracosane is CC(C)CCCCCCCCCCCCCCCCCCCCCCN=C=O.
What is the InChIKey of 1-isocyanato-23-methyltetracosane?
The InChIKey is VXEBBIKNABMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO/c1-26(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-25-28/h26H,3-24H2,1-2H3.
What are the key properties of 1-isocyanato-23-methyltetracosane?
1-isocyanato-23-methyltetracosane has a molecular weight of 393.70 g/mol, XLogP of 9.17, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-23-methyltetracosane is sourced from PubChem (CID 140840712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).