2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid

C32H54O4 — CID 58883773

IUPAC2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=C2CCCCCCC2C(=O)O)C1CC
InChIInChI=1S/C32H54O4/c1-3-5-6-12-17-25-22-23-26(18-13-8-7-9-16-21-31(33)34)30(28(25)4-2)24-27-19-14-10-11-15-20-29(27)32(35)36/h22-26,28-30H,3-21H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOZJFITRYLDYVBA-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.20
Rot. Bonds16

About 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid

2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid (PubChem CID 58883773) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid
PubChem CID58883773
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=C2CCCCCCC2C(=O)O)C1CC
InChIInChI=1S/C32H54O4/c1-3-5-6-12-17-25-22-23-26(18-13-8-7-9-16-21-31(33)34)30(28(25)4-2)24-27-19-14-10-11-15-20-29(27)32(35)36/h22-26,28-30H,3-21H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOZJFITRYLDYVBA-UHFFFAOYSA-N
XLogP9.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-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

Related Compounds

9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 11462312
4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
CID 71361986
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260
tris(cyclododecanol);hexadecanoic acid
CID 175985554
ethane;octylcyclopentane;6-oxohexanoic acid
CID 142072660
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid (CID 58883773) is 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid is CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=C2CCCCCCC2C(=O)O)C1CC.
What is the InChIKey of 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid?
The InChIKey is OZJFITRYLDYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-3-5-6-12-17-25-22-23-26(18-13-8-7-9-16-21-31(33)34)30(28(25)4-2)24-27-19-14-10-11-15-20-29(27)32(35)36/h22-26,28-30H,3-21H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid?
2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid has a molecular weight of 502.78 g/mol, XLogP of 9.20, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 58883773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).