4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid

C16H25FO5 — CID 140595992

IUPAC4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC1(OC(C)C)C=C(F)C(C(=O)O)=C(OC(C)C)C1OC
InChIInChI=1S/C16H25FO5/c1-7-16(22-10(4)5)8-11(17)12(15(18)19)13(14(16)20-6)21-9(2)3/h8-10,14H,7H2,1-6H3,(H,18,19)
InChIKeyBQIIWFZQNRVWPM-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.21
Rot. Bonds7

About 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid

4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 140595992) has the molecular formula C16H25FO5 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID140595992
Molecular FormulaC16H25FO5
Molecular Weight316.37 g/mol
Exact Mass316.17
IUPAC Name4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC1(OC(C)C)C=C(F)C(C(=O)O)=C(OC(C)C)C1OC
InChIInChI=1S/C16H25FO5/c1-7-16(22-10(4)5)8-11(17)12(15(18)19)13(14(16)20-6)21-9(2)3/h8-10,14H,7H2,1-6H3,(H,18,19)
InChIKeyBQIIWFZQNRVWPM-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid (CID 140595992) is 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid is CCC1(OC(C)C)C=C(F)C(C(=O)O)=C(OC(C)C)C1OC.
What is the InChIKey of 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BQIIWFZQNRVWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO5/c1-7-16(22-10(4)5)8-11(17)12(15(18)19)13(14(16)20-6)21-9(2)3/h8-10,14H,7H2,1-6H3,(H,18,19).
What are the key properties of 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid?
4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 316.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 140595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).