2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid

C24H28O4 — CID 151931048

IUPAC2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid
SMILESCCCC(C(=O)O)C1(C(CCC)C(=O)O)c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28O4/c1-3-9-20(22(25)26)24(21(10-4-2)23(27)28)18-13-7-5-11-16(18)15-17-12-6-8-14-19(17)24/h5-8,11-14,20-21H,3-4,9-10,15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySYUJOHYRDZPUAK-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.88
Rot. Bonds8

About 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid

2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid (PubChem CID 151931048) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid.

Molecular Properties

Compound Name2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid
PubChem CID151931048
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid
SMILESCCCC(C(=O)O)C1(C(CCC)C(=O)O)c2ccccc2Cc2ccccc21
InChIInChI=1S/C24H28O4/c1-3-9-20(22(25)26)24(21(10-4-2)23(27)28)18-13-7-5-11-16(18)15-17-12-6-8-14-19(17)24/h5-8,11-14,20-21H,3-4,9-10,15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySYUJOHYRDZPUAK-UHFFFAOYSA-N
XLogP4.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid
CID 141045503
1-ethyl-2-oxo-3H-indene-1-carboxylic acid
CID 18448916
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960
ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
CID 83043699
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
9H-fluorene;propanoic acid
CID 67831567
2-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)pentanoic acid
CID 83069818
ethane;9H-fluorene;propanoic acid
CID 90836645
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
2-(2,3-dihydroindol-1-yl)pentanoic acid
CID 21135037
2-[(10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid
CID 57374749
2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid
CID 57374746

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid?
The IUPAC name of 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid (CID 151931048) is 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid.
What is the SMILES notation for 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid?
The canonical SMILES for 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid is CCCC(C(=O)O)C1(C(CCC)C(=O)O)c2ccccc2Cc2ccccc21.
What is the InChIKey of 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid?
The InChIKey is SYUJOHYRDZPUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-3-9-20(22(25)26)24(21(10-4-2)23(27)28)18-13-7-5-11-16(18)15-17-12-6-8-14-19(17)24/h5-8,11-14,20-21H,3-4,9-10,15H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid?
2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid is sourced from PubChem (CID 151931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).