4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid

C17H20O2 — CID 123866624

IUPAC4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCc1ccc(C2=CC=C(C(=O)O)CC2)cc1
InChIInChI=1S/C17H20O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-9,11H,2-4,10,12H2,1H3,(H,18,19)
InChIKeyJMGQVASKCPTIRX-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.22
Rot. Bonds5

About 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid

4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123866624) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123866624
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCCCc1ccc(C2=CC=C(C(=O)O)CC2)cc1
InChIInChI=1S/C17H20O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-9,11H,2-4,10,12H2,1H3,(H,18,19)
InChIKeyJMGQVASKCPTIRX-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 144633228
3-(4-butylphenyl)benzoic acid
CID 2757303
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CID 69445910
CID 69445910
4-(4-dodecylphenyl)benzoic acid
CID 3092136
butylbenzene;carbonic acid
CID 158278492
1-butyl-4-phenylbenzene;ethane
CID 143743409
[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate
CID 58085028
4-butylphenol;propanoic acid
CID 70308169
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
CID 82484428
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 123866624) is 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid is CCCCc1ccc(C2=CC=C(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JMGQVASKCPTIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-9,11H,2-4,10,12H2,1H3,(H,18,19).
What are the key properties of 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid?
4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123866624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).