2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid

C11H6F12O4 — CID 87383703

IUPAC2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(F)(C(F)F)C(F)(F)F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C11H6F12O4/c1-2(3(24)25)7(6(26)27,8(16,4(12)13)10(18,19)20)9(17,5(14)15)11(21,22)23/h4-5H,1H2,(H,24,25)(H,26,27)
InChIKeyNSBGPKSRIIJASW-UHFFFAOYSA-N
MW430.14 g/mol
LogP3.77
Rot. Bonds7

About 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid

2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid (PubChem CID 87383703) has the molecular formula C11H6F12O4 and a molecular weight of 430.14 g/mol. Its IUPAC name is 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
PubChem CID87383703
Molecular FormulaC11H6F12O4
Molecular Weight430.14 g/mol
Exact Mass430.01
IUPAC Name2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(F)(C(F)F)C(F)(F)F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C11H6F12O4/c1-2(3(24)25)7(6(26)27,8(16,4(12)13)10(18,19)20)9(17,5(14)15)11(21,22)23/h4-5H,1H2,(H,24,25)(H,26,27)
InChIKeyNSBGPKSRIIJASW-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid (CID 87383703) is 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)(C(F)(C(F)F)C(F)(F)F)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The InChIKey is NSBGPKSRIIJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12O4/c1-2(3(24)25)7(6(26)27,8(16,4(12)13)10(18,19)20)9(17,5(14)15)11(21,22)23/h4-5H,1H2,(H,24,25)(H,26,27).
What are the key properties of 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid has a molecular weight of 430.14 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 87383703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).