3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid

C26H44O4 — CID 70149268

IUPAC3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCCCCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-15-17-22-21-26(25(29)30,20-18-23(22)24(27)28)19-16-14-10-8-6-4-2/h18,20-21,23H,3-17,19H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYYLWHLWIJQBSDV-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.54
Rot. Bonds18

About 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid

3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 70149268) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID70149268
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCCCCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-15-17-22-21-26(25(29)30,20-18-23(22)24(27)28)19-16-14-10-8-6-4-2/h18,20-21,23H,3-17,19H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYYLWHLWIJQBSDV-UHFFFAOYSA-N
XLogP7.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.54
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'}

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Related Compounds

1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 90093268
5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 70398523
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
2,6-dipentyl-1H-pyridine-2-carboxylic acid
CID 70482492
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 71093592
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70247389
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
3,5-dihexylbenzoic acid
CID 141246135
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721

Frequently Asked Questions

What is the IUPAC name of 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 70149268) is 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid is CCCCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C=CC1C(=O)O.
What is the InChIKey of 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is YYLWHLWIJQBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-5-7-9-11-12-13-15-17-22-21-26(25(29)30,20-18-23(22)24(27)28)19-16-14-10-8-6-4-2/h18,20-21,23H,3-17,19H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 420.63 g/mol, XLogP of 7.54, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 70149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).