7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid

C29H35F21O2 — CID 87342427

IUPAC7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid
SMILESCCC(CCC(F)(F)F)C(=C(C(=O)O)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F
InChIInChI=1S/C29H35F21O2/c1-2-17(3-4-23(30,31)32)18(21(5-11-24(33,34)35,6-12-25(36,37)38)7-13-26(39,40)41)19(20(51)52)22(8-14-27(42,43)44,9-15-28(45,46)47)10-16-29(48,49)50/h17H,2-16H2,1H3,(H,51,52)
InChIKeyCCQBPQHECKXGEJ-UHFFFAOYSA-N
MW814.55 g/mol
LogP13.76
Rot. Bonds19

About 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid

7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid (PubChem CID 87342427) has the molecular formula C29H35F21O2 and a molecular weight of 814.55 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid
PubChem CID87342427
Molecular FormulaC29H35F21O2
Molecular Weight814.55 g/mol
Exact Mass814.23
IUPAC Name7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid
SMILESCCC(CCC(F)(F)F)C(=C(C(=O)O)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F
InChIInChI=1S/C29H35F21O2/c1-2-17(3-4-23(30,31)32)18(21(5-11-24(33,34)35,6-12-25(36,37)38)7-13-26(39,40)41)19(20(51)52)22(8-14-27(42,43)44,9-15-28(45,46)47)10-16-29(48,49)50/h17H,2-16H2,1H3,(H,51,52)
InChIKeyCCQBPQHECKXGEJ-UHFFFAOYSA-N
XLogP13.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.55
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid?
The IUPAC name of 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid (CID 87342427) is 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid.
What is the SMILES notation for 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid?
The canonical SMILES for 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid is CCC(CCC(F)(F)F)C(=C(C(=O)O)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F)C(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid?
The InChIKey is CCQBPQHECKXGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F21O2/c1-2-17(3-4-23(30,31)32)18(21(5-11-24(33,34)35,6-12-25(36,37)38)7-13-26(39,40)41)19(20(51)52)22(8-14-27(42,43)44,9-15-28(45,46)47)10-16-29(48,49)50/h17H,2-16H2,1H3,(H,51,52).
What are the key properties of 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid?
7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid has a molecular weight of 814.55 g/mol, XLogP of 13.76, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid is sourced from PubChem (CID 87342427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).