4-ethenoxy-2-isocyanato-2-methylpentane

C9H15NO2 — CID 154092652

IUPAC4-ethenoxy-2-isocyanato-2-methylpentane
SMILESC=COC(C)CC(C)(C)N=C=O
InChIInChI=1S/C9H15NO2/c1-5-12-8(2)6-9(3,4)10-7-11/h5,8H,1,6H2,2-4H3
InChIKeyXPXSWSFXBFWKNP-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.04
Rot. Bonds5

About 4-ethenoxy-2-isocyanato-2-methylpentane

4-ethenoxy-2-isocyanato-2-methylpentane (PubChem CID 154092652) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-ethenoxy-2-isocyanato-2-methylpentane.

Molecular Properties

Compound Name4-ethenoxy-2-isocyanato-2-methylpentane
PubChem CID154092652
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-ethenoxy-2-isocyanato-2-methylpentane
SMILESC=COC(C)CC(C)(C)N=C=O
InChIInChI=1S/C9H15NO2/c1-5-12-8(2)6-9(3,4)10-7-11/h5,8H,1,6H2,2-4H3
InChIKeyXPXSWSFXBFWKNP-UHFFFAOYSA-N
XLogP2.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-ethenoxy-2-methylpentan-2-yl)urea
CID 154135773
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
2-amino-6-ethenoxy-2,4,4-trimethylheptan-1-ol
CID 167472768
2-ethenoxybutane
CID 13172912
(2-isocyanato-2-methylpropyl) prop-2-enoate
CID 87301919
1-chloro-2-ethenoxypropane
CID 139939057
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
1-ethenoxyethyl(diethyl)arsane
CID 87996822
2-(2-ethenoxypropoxy)propan-2-yl 2-methylprop-2-enoate
CID 141200915
1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol
CID 140977146
2,9-diisocyanato-2-methyldecane
CID 89251458
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-2-isocyanato-2-methylpentane?
The IUPAC name of 4-ethenoxy-2-isocyanato-2-methylpentane (CID 154092652) is 4-ethenoxy-2-isocyanato-2-methylpentane.
What is the SMILES notation for 4-ethenoxy-2-isocyanato-2-methylpentane?
The canonical SMILES for 4-ethenoxy-2-isocyanato-2-methylpentane is C=COC(C)CC(C)(C)N=C=O.
What is the InChIKey of 4-ethenoxy-2-isocyanato-2-methylpentane?
The InChIKey is XPXSWSFXBFWKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-12-8(2)6-9(3,4)10-7-11/h5,8H,1,6H2,2-4H3.
What are the key properties of 4-ethenoxy-2-isocyanato-2-methylpentane?
4-ethenoxy-2-isocyanato-2-methylpentane has a molecular weight of 169.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-2-isocyanato-2-methylpentane is sourced from PubChem (CID 154092652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).