1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid

C24H35NO2 — CID 142115959

IUPAC1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid
SMILESC#C/C=C\C=C/C/C=C\C1CCN(C2CCC(CC)(C(=O)O)C2)CC(C)C1
InChIInChI=1S/C24H35NO2/c1-4-6-7-8-9-10-11-12-21-14-16-25(19-20(3)17-21)22-13-15-24(5-2,18-22)23(26)27/h1,6-9,11-12,20-22H,5,10,13-19H2,2-3H3,(H,26,27)/b7-6-,9-8-,12-11-
InChIKeyWRZUQWDEDCZAAE-SLGZOPHFSA-N
MW369.55 g/mol
LogP5.06
Rot. Bonds7

About 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid

1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid (PubChem CID 142115959) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid
PubChem CID142115959
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid
SMILESC#C/C=C\C=C/C/C=C\C1CCN(C2CCC(CC)(C(=O)O)C2)CC(C)C1
InChIInChI=1S/C24H35NO2/c1-4-6-7-8-9-10-11-12-21-14-16-25(19-20(3)17-21)22-13-15-24(5-2,18-22)23(26)27/h1,6-9,11-12,20-22H,5,10,13-19H2,2-3H3,(H,26,27)/b7-6-,9-8-,12-11-
InChIKeyWRZUQWDEDCZAAE-SLGZOPHFSA-N
XLogP5.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid (CID 142115959) is 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid is C#C/C=C\C=C/C/C=C\C1CCN(C2CCC(CC)(C(=O)O)C2)CC(C)C1.
What is the InChIKey of 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid?
The InChIKey is WRZUQWDEDCZAAE-SLGZOPHFSA-N. The full InChI is InChI=1S/C24H35NO2/c1-4-6-7-8-9-10-11-12-21-14-16-25(19-20(3)17-21)22-13-15-24(5-2,18-22)23(26)27/h1,6-9,11-12,20-22H,5,10,13-19H2,2-3H3,(H,26,27)/b7-6-,9-8-,12-11-.
What are the key properties of 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid?
1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid has a molecular weight of 369.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-methyl-5-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]azepan-1-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142115959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).