5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid

C16H20O2 — CID 24371

IUPAC5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1C(c2ccccc2)=CCC(C(=O)O)C1C
InChIInChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)
InChIKeyCLMFEXDZPBGYQQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.84
Rot. Bonds3

About 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid

5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 24371) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID24371
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1C(c2ccccc2)=CCC(C(=O)O)C1C
InChIInChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)
InChIKeyCLMFEXDZPBGYQQ-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid (CID 24371) is 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid is CCC1C(c2ccccc2)=CCC(C(=O)O)C1C.
What is the InChIKey of 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CLMFEXDZPBGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 24371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).