1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H16F4O4 — CID 91694490

IUPAC1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-8(2)5-6-19-9(17)3-4-10(18)20-7-12(15,16)11(13)14/h11H,1,3-7H2,2H3
InChIKeyHMYRORONEVDNIH-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.72
Rot. Bonds9

About 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91694490) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91694490
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-8(2)5-6-19-9(17)3-4-10(18)20-7-12(15,16)11(13)14/h11H,1,3-7H2,2H3
InChIKeyHMYRORONEVDNIH-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-3-en-1-yl ester
CID 91694487
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methylbut-3-en-1-yl ester
CID 91694492
Succinic acid, 2,2,3,3-tetrafluoropropyl pent-4-en-1-yl ester
CID 91694653
3-Methyl-3-buten-1-ol, pentafluoropropionate
CID 91695137
Succinic acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-en-1-yl ester
CID 91697805
Succinic acid, 2,2,3,3-tetrafluoropropyl trans-hex-3-en-1-yl ester
CID 91697807
Succinic acid, 2,2,3,3-tetrafluoropropyl but-3-en-1-yl ester
CID 91734870
Succinic acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91734873
Bis(2,2,2-trifluoroethyl) itaconate
CID 2736090
Succinic acid, di(3-methylbut-3-enyl) ester
CID 91694802
Bis(2,2,3,3-tetrafluoropropyl) 2-methylidenebutanedioate
CID 54134710
Bis(2,2,3,3,4,4,4-heptafluorobutyl) 2-methylidenebutanedioate
CID 85970573

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91694490) is 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is HMYRORONEVDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-8(2)5-6-19-9(17)3-4-10(18)20-7-12(15,16)11(13)14/h11H,1,3-7H2,2H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 300.25 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91694490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).