2-isocyanato-4,4-dimethylpent-1-ene

C8H13NO — CID 117267231

IUPAC2-isocyanato-4,4-dimethylpent-1-ene
SMILESC=C(CC(C)(C)C)N=C=O
InChIInChI=1S/C8H13NO/c1-7(9-6-10)5-8(2,3)4/h1,5H2,2-4H3
InChIKeySLMMTFDUWYJUQW-UHFFFAOYSA-N
MW139.20 g/mol
LogP2.27
Rot. Bonds2

About 2-isocyanato-4,4-dimethylpent-1-ene

2-isocyanato-4,4-dimethylpent-1-ene (PubChem CID 117267231) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-isocyanato-4,4-dimethylpent-1-ene.

Molecular Properties

Compound Name2-isocyanato-4,4-dimethylpent-1-ene
PubChem CID117267231
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-isocyanato-4,4-dimethylpent-1-ene
SMILESC=C(CC(C)(C)C)N=C=O
InChIInChI=1S/C8H13NO/c1-7(9-6-10)5-8(2,3)4/h1,5H2,2-4H3
InChIKeySLMMTFDUWYJUQW-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.27
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-isocyanato-4,4-dimethylpent-1-ene 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

2,2-dimethylpropyl N-(oxomethylidene)carbamate
CID 22163539
2,5-diisocyanatopent-1-ene
CID 54305182
1-bromo-4-(2-isocyanatoprop-2-enyl)benzene
CID 117267227
ethene;2-methylprop-1-ene;2,4,4-trimethylpent-1-ene
CID 160601103
propane;2,4,4-trimethylpent-1-ene
CID 145388380
2,6,6-trimethyl-3-methylidenehept-1-en-4-one
CID 169195899
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
N,N-ditert-butyl-4,4-dimethylpent-1-en-2-amine
CID 159964580
2-sulfanylprop-2-enoyl isocyanate
CID 150440849
3,3,5-trimethylhex-5-en-2-one
CID 22159646
4,4-dimethylpent-1-en-2-ylhydrazine
CID 162357981
1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
CID 87877113

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4,4-dimethylpent-1-ene?
The IUPAC name of 2-isocyanato-4,4-dimethylpent-1-ene (CID 117267231) is 2-isocyanato-4,4-dimethylpent-1-ene.
What is the SMILES notation for 2-isocyanato-4,4-dimethylpent-1-ene?
The canonical SMILES for 2-isocyanato-4,4-dimethylpent-1-ene is C=C(CC(C)(C)C)N=C=O.
What is the InChIKey of 2-isocyanato-4,4-dimethylpent-1-ene?
The InChIKey is SLMMTFDUWYJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(9-6-10)5-8(2,3)4/h1,5H2,2-4H3.
What are the key properties of 2-isocyanato-4,4-dimethylpent-1-ene?
2-isocyanato-4,4-dimethylpent-1-ene has a molecular weight of 139.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,4-dimethylpent-1-ene is sourced from PubChem (CID 117267231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).