1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H23NO2 — CID 66469313

IUPAC1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC=C(CC)CN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h11-13H,2-9H2,1H3,(H,16,17)
InChIKeyUPKRBNWHCNSKJD-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.67
Rot. Bonds4

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

1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469313) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469313
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC=C(CC)CN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h11-13H,2-9H2,1H3,(H,16,17)
InChIKeyUPKRBNWHCNSKJD-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469313) is 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C=C(CC)CN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UPKRBNWHCNSKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h11-13H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 237.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).