22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid

C35H62O6 — CID 158799617

IUPAC22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid
SMILESCCC[C@H](CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C35H62O6/c1-2-19-31(35(40)41)28-33(37)30-25-22-29(23-26-30)24-27-32(36)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-34(38)39/h29-31H,2-28H2,1H3,(H,38,39)(H,40,41)/t29?,30?,31-/m1/s1
InChIKeyLBDZDEUOBQOVQS-QMJLEDSTSA-N
MW578.88 g/mol
LogP9.71
Rot. Bonds28

About 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid

22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid (PubChem CID 158799617) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid.

Molecular Properties

Compound Name22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid
PubChem CID158799617
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid
SMILESCCC[C@H](CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C35H62O6/c1-2-19-31(35(40)41)28-33(37)30-25-22-29(23-26-30)24-27-32(36)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-34(38)39/h29-31H,2-28H2,1H3,(H,38,39)(H,40,41)/t29?,30?,31-/m1/s1
InChIKeyLBDZDEUOBQOVQS-QMJLEDSTSA-N
XLogP9.71
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid with MolForge

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Related Compounds

22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
CID 157072693
18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
CID 58249287
22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen
CID 158524526
7-cyclopropyl-7-oxoheptanoic acid
CID 24726981
1-cyclopentylpentadecan-3-one
CID 114969105
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-cyclopropyl-4-propylheptan-3-one
CID 114978233
1-cyclopropyltritriacontan-16-one
CID 175774225
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
CID 158277924
7-oxopentadecanoic acid
CID 14454467
2-tetradecyloctadecanedioic acid
CID 57131280

Frequently Asked Questions

What is the IUPAC name of 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid?
The IUPAC name of 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid (CID 158799617) is 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid.
What is the SMILES notation for 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid?
The canonical SMILES for 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid is CCC[C@H](CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid?
The InChIKey is LBDZDEUOBQOVQS-QMJLEDSTSA-N. The full InChI is InChI=1S/C35H62O6/c1-2-19-31(35(40)41)28-33(37)30-25-22-29(23-26-30)24-27-32(36)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-34(38)39/h29-31H,2-28H2,1H3,(H,38,39)(H,40,41)/t29?,30?,31-/m1/s1.
What are the key properties of 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid?
22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid has a molecular weight of 578.88 g/mol, XLogP of 9.71, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-[(3R)-3-carboxyhexanoyl]cyclohexyl]-20-oxodocosanoic acid is sourced from PubChem (CID 158799617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).