2,3,3-trimethylheptane diisocyanate

C12H22N2O2-2 — CID 21266708

IUPAC2,3,3-trimethylheptane diisocyanate
SMILESCCCCC(C)(C)C(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C10H22.2CNO/c1-6-7-8-10(4,5)9(2)3;2*2-1-3/h9H,6-8H2,1-5H3;;/q;2*-1
InChIKeyHEMRLZSLWOTPAM-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.64
Rot. Bonds4

About 2,3,3-trimethylheptane diisocyanate

2,3,3-trimethylheptane diisocyanate (PubChem CID 21266708) has the molecular formula C12H22N2O2-2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,3,3-trimethylheptane diisocyanate.

Molecular Properties

Compound Name2,3,3-trimethylheptane diisocyanate
PubChem CID21266708
Molecular FormulaC12H22N2O2-2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2,3,3-trimethylheptane diisocyanate
SMILESCCCCC(C)(C)C(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C10H22.2CNO/c1-6-7-8-10(4,5)9(2)3;2*2-1-3/h9H,6-8H2,1-5H3;;/q;2*-1
InChIKeyHEMRLZSLWOTPAM-UHFFFAOYSA-N
XLogP3.64
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,3-trimethylheptane diisocyanate 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

2,3,3-trimethyloctadecane
CID 90966938
ethane;2,3,3-trimethyloctane
CID 142049944
ethane;hexane;2,3,3-trimethylpentane
CID 143714855
2,3,3-trimethylheptanoyl chloride
CID 134874376
1,1,1-trifluoro-2,3,3-trimethylheptane
CID 126723403
2,4,4-trimethyloctan-3-ol
CID 57242612
2,3,3,7,8-pentamethyldecane
CID 91370129
2,6,6,7-tetramethyloctane-2-thiol
CID 166829335
3-ethyl-5,6,6-trimethyldecane
CID 123403358
(3S)-4,4-dimethyloct-1-yn-3-ol
CID 54523501
5-butylnonan-5-yl methyl carbonate
CID 141441033
2,2,4,4-tetramethyl-3-propan-2-ylnonane
CID 21202923

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylheptane diisocyanate?
The IUPAC name of 2,3,3-trimethylheptane diisocyanate (CID 21266708) is 2,3,3-trimethylheptane diisocyanate.
What is the SMILES notation for 2,3,3-trimethylheptane diisocyanate?
The canonical SMILES for 2,3,3-trimethylheptane diisocyanate is CCCCC(C)(C)C(C)C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of 2,3,3-trimethylheptane diisocyanate?
The InChIKey is HEMRLZSLWOTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.2CNO/c1-6-7-8-10(4,5)9(2)3;2*2-1-3/h9H,6-8H2,1-5H3;;/q;2*-1.
What are the key properties of 2,3,3-trimethylheptane diisocyanate?
2,3,3-trimethylheptane diisocyanate has a molecular weight of 226.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylheptane diisocyanate is sourced from PubChem (CID 21266708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).