(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate

C20H31NO2 — CID 159231013

IUPAC(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate
SMILESCCC(CCC(C)(C)C(=O)OC1(C)CCCC1)c1ccncc1
InChIInChI=1S/C20H31NO2/c1-5-16(17-9-14-21-15-10-17)8-13-19(2,3)18(22)23-20(4)11-6-7-12-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyPLDGAMNYPJFTKM-UHFFFAOYSA-N
MW317.47 g/mol
LogP5.26
Rot. Bonds7

About (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate

(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate (PubChem CID 159231013) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate
PubChem CID159231013
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate
SMILESCCC(CCC(C)(C)C(=O)OC1(C)CCCC1)c1ccncc1
InChIInChI=1S/C20H31NO2/c1-5-16(17-9-14-21-15-10-17)8-13-19(2,3)18(22)23-20(4)11-6-7-12-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyPLDGAMNYPJFTKM-UHFFFAOYSA-N
XLogP5.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate?
The IUPAC name of (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate (CID 159231013) is (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate.
What is the SMILES notation for (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate?
The canonical SMILES for (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate is CCC(CCC(C)(C)C(=O)OC1(C)CCCC1)c1ccncc1.
What is the InChIKey of (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate?
The InChIKey is PLDGAMNYPJFTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-16(17-9-14-21-15-10-17)8-13-19(2,3)18(22)23-20(4)11-6-7-12-20/h9-10,14-16H,5-8,11-13H2,1-4H3.
What are the key properties of (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate?
(1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate has a molecular weight of 317.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2,2-dimethyl-5-pyridin-4-ylheptanoate is sourced from PubChem (CID 159231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).