2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one

C14H22N2O4 — CID 175029002

IUPAC2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
SMILESCC(C)=CC(=O)C=C(C)C.CC(C)=O.N=C=O.N=C=O
InChIInChI=1S/C9H14O.C3H6O.2CHNO/c1-7(2)5-9(10)6-8(3)4;1-3(2)4;2*2-1-3/h5-6H,1-4H3;1-2H3;2*2H
InChIKeySOSWLGXTPSPHHO-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.89
Rot. Bonds2

About 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one

2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one (PubChem CID 175029002) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one.

Molecular Properties

Compound Name2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
PubChem CID175029002
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
SMILESCC(C)=CC(=O)C=C(C)C.CC(C)=O.N=C=O.N=C=O
InChIInChI=1S/C9H14O.C3H6O.2CHNO/c1-7(2)5-9(10)6-8(3)4;1-3(2)4;2*2-1-3/h5-6H,1-4H3;1-2H3;2*2H
InChIKeySOSWLGXTPSPHHO-UHFFFAOYSA-N
XLogP2.89
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one?
The IUPAC name of 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one (CID 175029002) is 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one.
What is the SMILES notation for 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one?
The canonical SMILES for 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one is CC(C)=CC(=O)C=C(C)C.CC(C)=O.N=C=O.N=C=O.
What is the InChIKey of 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one?
The InChIKey is SOSWLGXTPSPHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C3H6O.2CHNO/c1-7(2)5-9(10)6-8(3)4;1-3(2)4;2*2-1-3/h5-6H,1-4H3;1-2H3;2*2H.
What are the key properties of 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one?
2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one has a molecular weight of 282.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one is sourced from PubChem (CID 175029002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).