(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate

C16H10F10O4 — CID 58537775

IUPAC(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3(F)C(F)(F)C(F)(C1)C(F)(F)C(OC(=O)C=C)(C2(F)F)C3(F)F
InChIInChI=1S/C16H10F10O4/c1-3-7(27)29-9-5-10(17)14(21,22)11(18,6-9)16(25,26)12(13(9,19)20,15(10,23)24)30-8(28)4-2/h3-4H,1-2,5-6H2
InChIKeyCJVZKAFCPNRMHR-UHFFFAOYSA-N
MW456.23 g/mol
LogP3.70
Rot. Bonds4

About (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate

(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate (PubChem CID 58537775) has the molecular formula C16H10F10O4 and a molecular weight of 456.23 g/mol. Its IUPAC name is (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
PubChem CID58537775
Molecular FormulaC16H10F10O4
Molecular Weight456.23 g/mol
Exact Mass456.04
IUPAC Name(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3(F)C(F)(F)C(F)(C1)C(F)(F)C(OC(=O)C=C)(C2(F)F)C3(F)F
InChIInChI=1S/C16H10F10O4/c1-3-7(27)29-9-5-10(17)14(21,22)11(18,6-9)16(25,26)12(13(9,19)20,15(10,23)24)30-8(28)4-2/h3-4H,1-2,5-6H2
InChIKeyCJVZKAFCPNRMHR-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The IUPAC name of (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate (CID 58537775) is (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate.
What is the SMILES notation for (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The canonical SMILES for (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate is C=CC(=O)OC12CC3(F)C(F)(F)C(F)(C1)C(F)(F)C(OC(=O)C=C)(C2(F)F)C3(F)F.
What is the InChIKey of (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The InChIKey is CJVZKAFCPNRMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F10O4/c1-3-7(27)29-9-5-10(17)14(21,22)11(18,6-9)16(25,26)12(13(9,19)20,15(10,23)24)30-8(28)4-2/h3-4H,1-2,5-6H2.
What are the key properties of (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
(2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate has a molecular weight of 456.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4,4,5,6,6,7,10,10-decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 58537775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).