1-isocyanatodecane-3,6-dione

C11H17NO3 — CID 88718950

IUPAC1-isocyanatodecane-3,6-dione
SMILESCCCCC(=O)CCC(=O)CCN=C=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-10(14)5-6-11(15)7-8-12-9-13/h2-8H2,1H3
InChIKeyHRIMCOCLHBRJEB-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.82
Rot. Bonds9

About 1-isocyanatodecane-3,6-dione

1-isocyanatodecane-3,6-dione (PubChem CID 88718950) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-isocyanatodecane-3,6-dione.

Molecular Properties

Compound Name1-isocyanatodecane-3,6-dione
PubChem CID88718950
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-isocyanatodecane-3,6-dione
SMILESCCCCC(=O)CCC(=O)CCN=C=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-10(14)5-6-11(15)7-8-12-9-13/h2-8H2,1H3
InChIKeyHRIMCOCLHBRJEB-UHFFFAOYSA-N
XLogP1.82
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-isocyanatodecane-3,6-dione 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

1,5-diisocyanatopentan-3-one
CID 22149411
1,11-diisocyanatoundecan-6-one
CID 102249714
1-isocyanatodotriacontane
CID 87857577
4,7-dioxoundecanoic acid
CID 165359282
methanol;octan-4-one
CID 174820687
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782
1-(dimethylamino)heptan-3-one
CID 18322699
4-isocyanatobutanethioic S-acid
CID 152506612
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatodecane-3,6-dione?
The IUPAC name of 1-isocyanatodecane-3,6-dione (CID 88718950) is 1-isocyanatodecane-3,6-dione.
What is the SMILES notation for 1-isocyanatodecane-3,6-dione?
The canonical SMILES for 1-isocyanatodecane-3,6-dione is CCCCC(=O)CCC(=O)CCN=C=O.
What is the InChIKey of 1-isocyanatodecane-3,6-dione?
The InChIKey is HRIMCOCLHBRJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-10(14)5-6-11(15)7-8-12-9-13/h2-8H2,1H3.
What are the key properties of 1-isocyanatodecane-3,6-dione?
1-isocyanatodecane-3,6-dione has a molecular weight of 211.26 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatodecane-3,6-dione is sourced from PubChem (CID 88718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).