propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate

C20H28BrNO2 — CID 126617512

IUPACpropan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(C2=CCC(C)(C)CC2)c1Br
InChIInChI=1S/C20H28BrNO2/c1-12(2)24-17(23)11-16-13(3)22-14(4)19(21)18(16)15-7-9-20(5,6)10-8-15/h7,12H,8-11H2,1-6H3
InChIKeyVEUAYAMHGMFZNR-UHFFFAOYSA-N
MW394.35 g/mol
LogP5.55
Rot. Bonds4

About propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126617512) has the molecular formula C20H28BrNO2 and a molecular weight of 394.35 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126617512
Molecular FormulaC20H28BrNO2
Molecular Weight394.35 g/mol
Exact Mass393.13
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(C2=CCC(C)(C)CC2)c1Br
InChIInChI=1S/C20H28BrNO2/c1-12(2)24-17(23)11-16-13(3)22-14(4)19(21)18(16)15-7-9-20(5,6)10-8-15/h7,12H,8-11H2,1-6H3
InChIKeyVEUAYAMHGMFZNR-UHFFFAOYSA-N
XLogP5.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate (CID 126617512) is propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(CC(=O)OC(C)C)c(C2=CCC(C)(C)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is VEUAYAMHGMFZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO2/c1-12(2)24-17(23)11-16-13(3)22-14(4)19(21)18(16)15-7-9-20(5,6)10-8-15/h7,12H,8-11H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 394.35 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(4,4-dimethylcyclohexen-1-yl)-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126617512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).