2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate

C12H21NO3 — CID 163791335

IUPAC2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCN=C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-12(5,11(2,3)4)10(15)16-8-7-13-9-14/h6-8H2,1-5H3
InChIKeyMXAQBGQZSCFNLI-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.33
Rot. Bonds5

About 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate

2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 163791335) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID163791335
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCN=C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-12(5,11(2,3)4)10(15)16-8-7-13-9-14/h6-8H2,1-5H3
InChIKeyMXAQBGQZSCFNLI-UHFFFAOYSA-N
XLogP2.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
2-isocyanatoethyl acetate
CID 13135080
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-isocyanatoethyl 3-chloro-2-methylpropanoate
CID 86067354
2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
CID 134301739
2-isocyanatoethyl (E)-2-ethylbut-2-enoate
CID 87135102
1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
CID 159535711
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate (CID 163791335) is 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate is CCC(C)(C(=O)OCCN=C=O)C(C)(C)C.
What is the InChIKey of 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is MXAQBGQZSCFNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-12(5,11(2,3)4)10(15)16-8-7-13-9-14/h6-8H2,1-5H3.
What are the key properties of 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate?
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 227.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 163791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).