2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid

C16H27NO3 — CID 114391052

IUPAC2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCC1CCCN(C(=O)C2CC(C)CC2C(=O)O)CC1
InChIInChI=1S/C16H27NO3/c1-3-12-5-4-7-17(8-6-12)15(18)13-9-11(2)10-14(13)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyTVCWKRJGZHRUHI-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.77
Rot. Bonds3

About 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid

2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391052) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391052
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCC1CCCN(C(=O)C2CC(C)CC2C(=O)O)CC1
InChIInChI=1S/C16H27NO3/c1-3-12-5-4-7-17(8-6-12)15(18)13-9-11(2)10-14(13)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyTVCWKRJGZHRUHI-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid (CID 114391052) is 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid is CCC1CCCN(C(=O)C2CC(C)CC2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is TVCWKRJGZHRUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-12-5-4-7-17(8-6-12)15(18)13-9-11(2)10-14(13)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylazepane-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).