1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate

C17H24F4O6 — CID 88573470

IUPAC1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate
SMILESC=CC(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H24F4O6/c1-6-12(22)25-7-8-26-14(23)16(18,19)9-17(20,21)15(24)27-13(10(2)3)11(4)5/h6,10-11,13H,1,7-9H2,2-5H3
InChIKeyQGOOMVULRCEWPW-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.14
Rot. Bonds11

About 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate

1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate (PubChem CID 88573470) has the molecular formula C17H24F4O6 and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate.

Molecular Properties

Compound Name1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate
PubChem CID88573470
Molecular FormulaC17H24F4O6
Molecular Weight400.37 g/mol
Exact Mass400.15
IUPAC Name1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate
SMILESC=CC(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H24F4O6/c1-6-12(22)25-7-8-26-14(23)16(18,19)9-17(20,21)15(24)27-13(10(2)3)11(4)5/h6,10-11,13H,1,7-9H2,2-5H3
InChIKeyQGOOMVULRCEWPW-UHFFFAOYSA-N
XLogP3.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-difluorobutyl prop-2-enoate
CID 139844098
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
2-[1-[5-[1-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]ethoxy]ethyl prop-2-enoate
CID 140791658
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate?
The IUPAC name of 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate (CID 88573470) is 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate.
What is the SMILES notation for 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate?
The canonical SMILES for 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate is C=CC(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate?
The InChIKey is QGOOMVULRCEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4O6/c1-6-12(22)25-7-8-26-14(23)16(18,19)9-17(20,21)15(24)27-13(10(2)3)11(4)5/h6,10-11,13H,1,7-9H2,2-5H3.
What are the key properties of 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate?
1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate has a molecular weight of 400.37 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-dimethylpentan-3-yl) 5-O-(2-prop-2-enoyloxyethyl) 2,2,4,4-tetrafluoropentanedioate is sourced from PubChem (CID 88573470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).