isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)

C20H30N2O4 — CID 172750925

IUPACisocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)
SMILESCC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O
InChIInChI=1S/2C9H14O.2CHNO/c2*1-7-4-8(10)6-9(2,3)5-7;2*2-1-3/h2*4H,5-6H2,1-3H3;2*2H
InChIKeyKJAPXRVGHFLDJX-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.45
Rot. Bonds

About isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)

isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one) (PubChem CID 172750925) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one).

Molecular Properties

Compound Nameisocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)
PubChem CID172750925
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nameisocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)
SMILESCC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O
InChIInChI=1S/2C9H14O.2CHNO/c2*1-7-4-8(10)6-9(2,3)5-7;2*2-1-3/h2*4H,5-6H2,1-3H3;2*2H
InChIKeyKJAPXRVGHFLDJX-UHFFFAOYSA-N
XLogP4.45
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)?
The IUPAC name of isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one) (CID 172750925) is isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one).
What is the SMILES notation for isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)?
The canonical SMILES for isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one) is CC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)?
The InChIKey is KJAPXRVGHFLDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14O.2CHNO/c2*1-7-4-8(10)6-9(2,3)5-7;2*2-1-3/h2*4H,5-6H2,1-3H3;2*2H.
What are the key properties of isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)?
isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one) has a molecular weight of 362.47 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one) is sourced from PubChem (CID 172750925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).