1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H29NO3 — CID 66469736

IUPAC1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOC(C)(C)CC(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H29NO3/c1-11(10-16(2,3)20-4)17-13-8-6-5-7-12(13)9-14(17)15(18)19/h11-14H,5-10H2,1-4H3,(H,18,19)
InChIKeyYSJMSKDOMQDXBX-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469736) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469736
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOC(C)(C)CC(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H29NO3/c1-11(10-16(2,3)20-4)17-13-8-6-5-7-12(13)9-14(17)15(18)19/h11-14H,5-10H2,1-4H3,(H,18,19)
InChIKeyYSJMSKDOMQDXBX-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469736) is 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COC(C)(C)CC(C)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YSJMSKDOMQDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(10-16(2,3)20-4)17-13-8-6-5-7-12(13)9-14(17)15(18)19/h11-14H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).