2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid

C16H16O5 — CID 87647245

IUPAC2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C16H16O5/c1-2-3-4-5-12(15(18)19)13-8-10-6-7-11(17)9-14(10)21-16(13)20/h2,6-9,12,17H,1,3-5H2,(H,18,19)
InChIKeyOLMAVVUSCHNZIS-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.02
Rot. Bonds6

About 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid

2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid (PubChem CID 87647245) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid.

Molecular Properties

Compound Name2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid
PubChem CID87647245
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C16H16O5/c1-2-3-4-5-12(15(18)19)13-8-10-6-7-11(17)9-14(10)21-16(13)20/h2,6-9,12,17H,1,3-5H2,(H,18,19)
InChIKeyOLMAVVUSCHNZIS-UHFFFAOYSA-N
XLogP3.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid?
The IUPAC name of 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid (CID 87647245) is 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid.
What is the SMILES notation for 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid?
The canonical SMILES for 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid is C=CCCCC(C(=O)O)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid?
The InChIKey is OLMAVVUSCHNZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-3-4-5-12(15(18)19)13-8-10-6-7-11(17)9-14(10)21-16(13)20/h2,6-9,12,17H,1,3-5H2,(H,18,19).
What are the key properties of 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid?
2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid is sourced from PubChem (CID 87647245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).