(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate

C12H16F2N2O2 — CID 69180848

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
SMILESCC(CCCCOC(=O)c1cn(C)cn1)=C(F)F
InChIInChI=1S/C12H16F2N2O2/c1-9(11(13)14)5-3-4-6-18-12(17)10-7-16(2)8-15-10/h7-8H,3-6H2,1-2H3
InChIKeyWNBOKBUQSQAXQY-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.92
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate (PubChem CID 69180848) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
PubChem CID69180848
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
SMILESCC(CCCCOC(=O)c1cn(C)cn1)=C(F)F
InChIInChI=1S/C12H16F2N2O2/c1-9(11(13)14)5-3-4-6-18-12(17)10-7-16(2)8-15-10/h7-8H,3-6H2,1-2H3
InChIKeyWNBOKBUQSQAXQY-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one
CID 107977511
(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
CID 19793829
pentyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499310
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 69183108
(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
CID 69180259
1-(1-methylimidazol-4-yl)hex-5-en-1-one
CID 107976919
(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate
CID 101239643
sodium 1-methylimidazole-4-carboxylate
CID 153341687
2-(1-aminocyclopentyl)-1-(1-methylimidazol-4-yl)ethanone
CID 130509583
N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate
CID 87843753

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate (CID 69180848) is (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate is CC(CCCCOC(=O)c1cn(C)cn1)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate?
The InChIKey is WNBOKBUQSQAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-9(11(13)14)5-3-4-6-18-12(17)10-7-16(2)8-15-10/h7-8H,3-6H2,1-2H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 69180848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).