1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid

C22H30O2 — CID 172797659

IUPAC1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC=CC1CCc1ccccc1CCC
InChIInChI=1S/C22H30O2/c1-3-5-16-22(21(23)24)17-9-8-13-20(22)15-14-19-12-7-6-11-18(19)10-4-2/h6-9,11-13,17,20H,3-5,10,14-16H2,1-2H3,(H,23,24)
InChIKeyQKVBFTZSMWKDFP-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.58
Rot. Bonds9

About 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid

1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 172797659) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID172797659
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC=CC1CCc1ccccc1CCC
InChIInChI=1S/C22H30O2/c1-3-5-16-22(21(23)24)17-9-8-13-20(22)15-14-19-12-7-6-11-18(19)10-4-2/h6-9,11-13,17,20H,3-5,10,14-16H2,1-2H3,(H,23,24)
InChIKeyQKVBFTZSMWKDFP-UHFFFAOYSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 172797659) is 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid is CCCCC1(C(=O)O)C=CC=CC1CCc1ccccc1CCC.
What is the InChIKey of 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QKVBFTZSMWKDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-5-16-22(21(23)24)17-9-8-13-20(22)15-14-19-12-7-6-11-18(19)10-4-2/h6-9,11-13,17,20H,3-5,10,14-16H2,1-2H3,(H,23,24).
What are the key properties of 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 172797659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).