5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid

C15H16O5 — CID 174692829

IUPAC5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
SMILESCc1c(CCCCC(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H16O5/c1-9-11-7-6-10(16)8-13(11)20-15(19)12(9)4-2-3-5-14(17)18/h6-8,16H,2-5H2,1H3,(H,17,18)
InChIKeyNLYKDNMWIHPALO-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.60
Rot. Bonds5

About 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid

5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid (PubChem CID 174692829) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
PubChem CID174692829
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
SMILESCc1c(CCCCC(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H16O5/c1-9-11-7-6-10(16)8-13(11)20-15(19)12(9)4-2-3-5-14(17)18/h6-8,16H,2-5H2,1H3,(H,17,18)
InChIKeyNLYKDNMWIHPALO-UHFFFAOYSA-N
XLogP2.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
CID 86592256
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
N-(2,4-difluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 6236717
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121

Frequently Asked Questions

What is the IUPAC name of 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid?
The IUPAC name of 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid (CID 174692829) is 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid.
What is the SMILES notation for 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid?
The canonical SMILES for 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid is Cc1c(CCCCC(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid?
The InChIKey is NLYKDNMWIHPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9-11-7-6-10(16)8-13(11)20-15(19)12(9)4-2-3-5-14(17)18/h6-8,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid?
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid is sourced from PubChem (CID 174692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).