1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

C15H19NO5 — CID 11565555

IUPAC1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C=O)=C1
InChIInChI=1S/C15H19NO5/c1-21-14(20)16-8-5-12(11(9-16)10-17)15(13(18)19)6-3-2-4-7-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeySUPNHCWAJZKHHM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 11565555) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
PubChem CID11565555
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C=O)=C1
InChIInChI=1S/C15H19NO5/c1-21-14(20)16-8-5-12(11(9-16)10-17)15(13(18)19)6-3-2-4-7-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeySUPNHCWAJZKHHM-UHFFFAOYSA-N
XLogP2.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
CID 154709814
1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
CID 101482131
1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
CID 11514654
1-(1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
CID 86209320

Frequently Asked Questions

What is the IUPAC name of 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (CID 11565555) is 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is COC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C=O)=C1.
What is the InChIKey of 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SUPNHCWAJZKHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-21-14(20)16-8-5-12(11(9-16)10-17)15(13(18)19)6-3-2-4-7-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formyl-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11565555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).