8,8-difluorooct-7-enoic acid

C8H12F2O2 — CID 19430082

IUPAC8,8-difluorooct-7-enoic acid
SMILESO=C(O)CCCCCC=C(F)F
InChIInChI=1S/C8H12F2O2/c9-7(10)5-3-1-2-4-6-8(11)12/h5H,1-4,6H2,(H,11,12)
InChIKeyBCTBFXNYZBHIKE-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.80
Rot. Bonds6

About 8,8-difluorooct-7-enoic acid

8,8-difluorooct-7-enoic acid (PubChem CID 19430082) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 8,8-difluorooct-7-enoic acid.

Molecular Properties

Compound Name8,8-difluorooct-7-enoic acid
PubChem CID19430082
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name8,8-difluorooct-7-enoic acid
SMILESO=C(O)CCCCCC=C(F)F
InChIInChI=1S/C8H12F2O2/c9-7(10)5-3-1-2-4-6-8(11)12/h5H,1-4,6H2,(H,11,12)
InChIKeyBCTBFXNYZBHIKE-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Octenoic acid
CID 543977
2,2-Difluoro-6-heptenoic acid
CID 123639574
10-Fluoroundec-10-enoic acid
CID 10726803
12,12-Difluoro-11-dodecenoic acid
CID 11322259
7,8,8-Trifluoro-7-octenoic acid
CID 15239188
(E)-12,12,12-trifluorododec-8-enoic acid
CID 19105158
10,10-Difluorodec-9-enoic acid
CID 19430083
7,7,8,9,10,10-Hexafluorodec-9-enoic acid
CID 20527954
8,8,9,10,11,11-Hexafluoroundec-9-enoic acid
CID 53655751
12,12,12-Trifluoro-8-dodecenoic acid
CID 53672027
7,7,8,9,10,10-Hexafluorodec-8-enoic acid
CID 54450106
8,8-Difluoro-7-methyloct-7-enoic acid
CID 56979104

Frequently Asked Questions

What is the IUPAC name of 8,8-difluorooct-7-enoic acid?
The IUPAC name of 8,8-difluorooct-7-enoic acid (CID 19430082) is 8,8-difluorooct-7-enoic acid.
What is the SMILES notation for 8,8-difluorooct-7-enoic acid?
The canonical SMILES for 8,8-difluorooct-7-enoic acid is O=C(O)CCCCCC=C(F)F.
What is the InChIKey of 8,8-difluorooct-7-enoic acid?
The InChIKey is BCTBFXNYZBHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-7(10)5-3-1-2-4-6-8(11)12/h5H,1-4,6H2,(H,11,12).
What are the key properties of 8,8-difluorooct-7-enoic acid?
8,8-difluorooct-7-enoic acid has a molecular weight of 178.18 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluorooct-7-enoic acid is sourced from PubChem (CID 19430082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).