4-ethylhexa-1,3-diene;isocyanic acid

C10H16N2O2 — CID 175347314

IUPAC4-ethylhexa-1,3-diene;isocyanic acid
SMILESC=CC=C(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C8H14.2CHNO/c1-4-7-8(5-2)6-3;2*2-1-3/h4,7H,1,5-6H2,2-3H3;2*2H
InChIKeyFJCVRUAGXBXDLW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.72
Rot. Bonds3

About 4-ethylhexa-1,3-diene;isocyanic acid

4-ethylhexa-1,3-diene;isocyanic acid (PubChem CID 175347314) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-ethylhexa-1,3-diene;isocyanic acid.

Molecular Properties

Compound Name4-ethylhexa-1,3-diene;isocyanic acid
PubChem CID175347314
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-ethylhexa-1,3-diene;isocyanic acid
SMILESC=CC=C(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C8H14.2CHNO/c1-4-7-8(5-2)6-3;2*2-1-3/h4,7H,1,5-6H2,2-3H3;2*2H
InChIKeyFJCVRUAGXBXDLW-UHFFFAOYSA-N
XLogP2.72
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexa-1,3-diene;isocyanic acid?
The IUPAC name of 4-ethylhexa-1,3-diene;isocyanic acid (CID 175347314) is 4-ethylhexa-1,3-diene;isocyanic acid.
What is the SMILES notation for 4-ethylhexa-1,3-diene;isocyanic acid?
The canonical SMILES for 4-ethylhexa-1,3-diene;isocyanic acid is C=CC=C(CC)CC.N=C=O.N=C=O.
What is the InChIKey of 4-ethylhexa-1,3-diene;isocyanic acid?
The InChIKey is FJCVRUAGXBXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.2CHNO/c1-4-7-8(5-2)6-3;2*2-1-3/h4,7H,1,5-6H2,2-3H3;2*2H.
What are the key properties of 4-ethylhexa-1,3-diene;isocyanic acid?
4-ethylhexa-1,3-diene;isocyanic acid has a molecular weight of 196.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexa-1,3-diene;isocyanic acid is sourced from PubChem (CID 175347314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).