2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate

C12H20F2O2 — CID 156788962

IUPAC2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C)=C(F)F
InChIInChI=1S/C12H20F2O2/c1-4-6-7-10(5-2)8-16-12(15)9(3)11(13)14/h10H,4-8H2,1-3H3
InChIKeyLWYGSHXJLRTQLN-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.92
Rot. Bonds7

About 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate

2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate (PubChem CID 156788962) has the molecular formula C12H20F2O2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
PubChem CID156788962
Molecular FormulaC12H20F2O2
Molecular Weight234.29 g/mol
Exact Mass234.14
IUPAC Name2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C)=C(F)F
InChIInChI=1S/C12H20F2O2/c1-4-6-7-10(5-2)8-16-12(15)9(3)11(13)14/h10H,4-8H2,1-3H3
InChIKeyLWYGSHXJLRTQLN-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 175563411
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-aminohexanoate
CID 61303871
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
ethyl 2-ethylhexyl carbonate
CID 54194012

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate (CID 156788962) is 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate is CCCCC(CC)COC(=O)C(C)=C(F)F.
What is the InChIKey of 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate?
The InChIKey is LWYGSHXJLRTQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2/c1-4-6-7-10(5-2)8-16-12(15)9(3)11(13)14/h10H,4-8H2,1-3H3.
What are the key properties of 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate?
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate is sourced from PubChem (CID 156788962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).