2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid

C17H18O3 — CID 155066506

IUPAC2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(C(=O)C2=CCCC=C2)c1
InChIInChI=1S/C17H18O3/c1-2-15(17(19)20)13-9-6-10-14(11-13)16(18)12-7-4-3-5-8-12/h4,6-11,15H,2-3,5H2,1H3,(H,19,20)
InChIKeyPAHVMMNQFSYICY-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid

2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid (PubChem CID 155066506) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
PubChem CID155066506
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(C(=O)C2=CCCC=C2)c1
InChIInChI=1S/C17H18O3/c1-2-15(17(19)20)13-9-6-10-14(11-13)16(18)12-7-4-3-5-8-12/h4,6-11,15H,2-3,5H2,1H3,(H,19,20)
InChIKeyPAHVMMNQFSYICY-UHFFFAOYSA-N
XLogP3.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
2-(3-propylphenyl)butanoic acid
CID 116545486
2-(3-sulfanylphenyl)butanoic acid
CID 22341621
2-(3-(125I)iodophenyl)butanoic acid
CID 13147476
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-(3-benzoylphenyl)-3-iodopropanoic acid
CID 67699096
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane
CID 144558803
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
2-(3-propoxyphenyl)butanoic acid
CID 54432962

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid?
The IUPAC name of 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid (CID 155066506) is 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid?
The canonical SMILES for 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid is CCC(C(=O)O)c1cccc(C(=O)C2=CCCC=C2)c1.
What is the InChIKey of 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid?
The InChIKey is PAHVMMNQFSYICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-15(17(19)20)13-9-6-10-14(11-13)16(18)12-7-4-3-5-8-12/h4,6-11,15H,2-3,5H2,1H3,(H,19,20).
What are the key properties of 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid?
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid is sourced from PubChem (CID 155066506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).