4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid

C12H18F2O3 — CID 129304294

IUPAC4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid
SMILESC=CCC(CC1CC(F)(F)C1)C(O)CC(=O)O
InChIInChI=1S/C12H18F2O3/c1-2-3-9(10(15)5-11(16)17)4-8-6-12(13,14)7-8/h2,8-10,15H,1,3-7H2,(H,16,17)
InChIKeyYVYJORVGZHLSPB-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.45
Rot. Bonds7

About 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid

4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid (PubChem CID 129304294) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid
PubChem CID129304294
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid
SMILESC=CCC(CC1CC(F)(F)C1)C(O)CC(=O)O
InChIInChI=1S/C12H18F2O3/c1-2-3-9(10(15)5-11(16)17)4-8-6-12(13,14)7-8/h2,8-10,15H,1,3-7H2,(H,16,17)
InChIKeyYVYJORVGZHLSPB-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid (CID 129304294) is 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid is C=CCC(CC1CC(F)(F)C1)C(O)CC(=O)O.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid?
The InChIKey is YVYJORVGZHLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-2-3-9(10(15)5-11(16)17)4-8-6-12(13,14)7-8/h2,8-10,15H,1,3-7H2,(H,16,17).
What are the key properties of 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid?
4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid has a molecular weight of 248.27 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoic acid is sourced from PubChem (CID 129304294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).