5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid

C20H31FO4 — CID 21218342

IUPAC5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=C(F)CC(C(=O)O)(C(CCC)CCC)C=C1
InChIInChI=1S/C20H31FO4/c1-4-7-8-11-18(22)25-17-12-13-20(19(23)24,14-16(17)21)15(9-5-2)10-6-3/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyGZRDDGYVONVCSW-UHFFFAOYSA-N
MW354.46 g/mol
LogP5.54
Rot. Bonds11

About 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid

5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21218342) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21218342
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=C(F)CC(C(=O)O)(C(CCC)CCC)C=C1
InChIInChI=1S/C20H31FO4/c1-4-7-8-11-18(22)25-17-12-13-20(19(23)24,14-16(17)21)15(9-5-2)10-6-3/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyGZRDDGYVONVCSW-UHFFFAOYSA-N
XLogP5.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid (CID 21218342) is 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid is CCCCCC(=O)OC1=C(F)CC(C(=O)O)(C(CCC)CCC)C=C1.
What is the InChIKey of 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GZRDDGYVONVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO4/c1-4-7-8-11-18(22)25-17-12-13-20(19(23)24,14-16(17)21)15(9-5-2)10-6-3/h12-13,15H,4-11,14H2,1-3H3,(H,23,24).
What are the key properties of 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid?
5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 354.46 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21218342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).