4-methoxypentanoyl isocyanate

C7H11NO3 — CID 103513057

IUPAC4-methoxypentanoyl isocyanate
SMILESCOC(C)CCC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-6(11-2)3-4-7(10)8-5-9/h6H,3-4H2,1-2H3
InChIKeyGSXPNWXQOXWOKS-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.66
Rot. Bonds4

About 4-methoxypentanoyl isocyanate

4-methoxypentanoyl isocyanate (PubChem CID 103513057) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-methoxypentanoyl isocyanate.

Molecular Properties

Compound Name4-methoxypentanoyl isocyanate
PubChem CID103513057
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-methoxypentanoyl isocyanate
SMILESCOC(C)CCC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-6(11-2)3-4-7(10)8-5-9/h6H,3-4H2,1-2H3
InChIKeyGSXPNWXQOXWOKS-UHFFFAOYSA-N
XLogP0.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate
CID 87856942
2-methoxy-7-methylidenenonan-5-one
CID 105113355
bis(3-methoxybutyl) pentanedioate
CID 91752160
14-isocyanato-14-oxotetradecanoic acid
CID 130228546
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-methoxypentan-1-one
CID 113375215
N-[(1-hydroxycyclohexyl)methyl]-4-methoxypentanamide
CID 113375216
2-hydroxy-4-(4-methoxypentanoylamino)butanoic acid
CID 107832505
1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
5-oxopentanoyl isocyanate
CID 175270373
(3-isocyanato-3-oxopropyl) prop-2-enoate
CID 58833847
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
1-(4-ethylphenyl)-5-methoxyhexan-2-one
CID 105081808

Frequently Asked Questions

What is the IUPAC name of 4-methoxypentanoyl isocyanate?
The IUPAC name of 4-methoxypentanoyl isocyanate (CID 103513057) is 4-methoxypentanoyl isocyanate.
What is the SMILES notation for 4-methoxypentanoyl isocyanate?
The canonical SMILES for 4-methoxypentanoyl isocyanate is COC(C)CCC(=O)N=C=O.
What is the InChIKey of 4-methoxypentanoyl isocyanate?
The InChIKey is GSXPNWXQOXWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(11-2)3-4-7(10)8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of 4-methoxypentanoyl isocyanate?
4-methoxypentanoyl isocyanate has a molecular weight of 157.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypentanoyl isocyanate is sourced from PubChem (CID 103513057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).