3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

C14H17ClO2 — CID 83957920

IUPAC3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C14H17ClO2/c1-9(6-14(16)17)12-7-10-4-2-3-5-11(10)8-13(12)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyRCANIJCSZVUWFF-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.80
Rot. Bonds3

About 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid (PubChem CID 83957920) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
PubChem CID83957920
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C14H17ClO2/c1-9(6-14(16)17)12-7-10-4-2-3-5-11(10)8-13(12)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyRCANIJCSZVUWFF-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117425398
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117319388
3-(cycloocten-1-yl)butanoic acid
CID 154246117

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The IUPAC name of 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid (CID 83957920) is 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid.
What is the SMILES notation for 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The canonical SMILES for 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid is CC(CC(=O)O)c1cc2c(cc1Cl)CCCC2.
What is the InChIKey of 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The InChIKey is RCANIJCSZVUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-9(6-14(16)17)12-7-10-4-2-3-5-11(10)8-13(12)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid has a molecular weight of 252.74 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid is sourced from PubChem (CID 83957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).