2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid

C19H31NO4 — CID 154709814

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
SMILESCCCCCC(CCCCC)(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C19H31NO4/c1-4-6-8-12-19(17(21)22,13-9-7-5-2)16-10-14-20(15-11-16)18(23)24-3/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,21,22)
InChIKeyWPCWJFYKIFHDIP-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.94
Rot. Bonds10

About 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid (PubChem CID 154709814) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
PubChem CID154709814
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
SMILESCCCCCC(CCCCC)(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C19H31NO4/c1-4-6-8-12-19(17(21)22,13-9-7-5-2)16-10-14-20(15-11-16)18(23)24-3/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,21,22)
InChIKeyWPCWJFYKIFHDIP-UHFFFAOYSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid (CID 154709814) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid is CCCCCC(CCCCC)(C(=O)O)C1C=CN(C(=O)OC)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid?
The InChIKey is WPCWJFYKIFHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-6-8-12-19(17(21)22,13-9-7-5-2)16-10-14-20(15-11-16)18(23)24-3/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,21,22).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid is sourced from PubChem (CID 154709814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).