2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid

C18H23NO4 — CID 110091397

IUPAC2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
SMILESCC(C)=CCCC1(C)C=Cc2c(cc(C)n(CC(=O)O)c2=O)O1
InChIInChI=1S/C18H23NO4/c1-12(2)6-5-8-18(4)9-7-14-15(23-18)10-13(3)19(17(14)22)11-16(20)21/h6-7,9-10H,5,8,11H2,1-4H3,(H,20,21)
InChIKeyFHJCUQDJRCGOID-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.15
Rot. Bonds5

About 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid

2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid (PubChem CID 110091397) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
PubChem CID110091397
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
SMILESCC(C)=CCCC1(C)C=Cc2c(cc(C)n(CC(=O)O)c2=O)O1
InChIInChI=1S/C18H23NO4/c1-12(2)6-5-8-18(4)9-7-14-15(23-18)10-13(3)19(17(14)22)11-16(20)21/h6-7,9-10H,5,8,11H2,1-4H3,(H,20,21)
InChIKeyFHJCUQDJRCGOID-UHFFFAOYSA-N
XLogP3.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid?
The IUPAC name of 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid (CID 110091397) is 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid.
What is the SMILES notation for 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid?
The canonical SMILES for 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid is CC(C)=CCCC1(C)C=Cc2c(cc(C)n(CC(=O)O)c2=O)O1.
What is the InChIKey of 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid?
The InChIKey is FHJCUQDJRCGOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)6-5-8-18(4)9-7-14-15(23-18)10-13(3)19(17(14)22)11-16(20)21/h6-7,9-10H,5,8,11H2,1-4H3,(H,20,21).
What are the key properties of 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid?
2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid is sourced from PubChem (CID 110091397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).