ethyl 2-ethyl-2-(isocyanatomethyl)butanoate

C10H17NO3 — CID 22163522

IUPACethyl 2-ethyl-2-(isocyanatomethyl)butanoate
SMILESCCOC(=O)C(CC)(CC)CN=C=O
InChIInChI=1S/C10H17NO3/c1-4-10(5-2,7-11-8-12)9(13)14-6-3/h4-7H2,1-3H3
InChIKeyVTBPYGJKSUJOTD-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-ethyl-2-(isocyanatomethyl)butanoate

ethyl 2-ethyl-2-(isocyanatomethyl)butanoate (PubChem CID 22163522) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(isocyanatomethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(isocyanatomethyl)butanoate
PubChem CID22163522
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl 2-ethyl-2-(isocyanatomethyl)butanoate
SMILESCCOC(=O)C(CC)(CC)CN=C=O
InChIInChI=1S/C10H17NO3/c1-4-10(5-2,7-11-8-12)9(13)14-6-3/h4-7H2,1-3H3
InChIKeyVTBPYGJKSUJOTD-UHFFFAOYSA-N
XLogP1.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
CID 159535711
ethoxycarbonyl 2,2-diethylbutanoate
CID 174363813
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
diethyl 2,2-diethylhexanedioate
CID 138680184
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 157364179
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl N-(isocyanatomethyl)-N-methylcarbamate
CID 54373342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(isocyanatomethyl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(isocyanatomethyl)butanoate (CID 22163522) is ethyl 2-ethyl-2-(isocyanatomethyl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(isocyanatomethyl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(isocyanatomethyl)butanoate is CCOC(=O)C(CC)(CC)CN=C=O.
What is the InChIKey of ethyl 2-ethyl-2-(isocyanatomethyl)butanoate?
The InChIKey is VTBPYGJKSUJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-10(5-2,7-11-8-12)9(13)14-6-3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-(isocyanatomethyl)butanoate?
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate has a molecular weight of 199.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(isocyanatomethyl)butanoate is sourced from PubChem (CID 22163522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).