1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C25H42O4 — CID 174885576

IUPAC1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCCC1(C(=O)O)C=CC=CC1(CCCCCCCC)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-7-9-11-13-15-19-25(23(28)29)21-17-16-20-24(25,22(26)27)18-14-12-10-8-6-4-2/h16-17,20-21H,3-15,18-19H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUZAGISMLIRUEHE-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.15
Rot. Bonds17

About 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid

1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 174885576) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID174885576
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCCC1(C(=O)O)C=CC=CC1(CCCCCCCC)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-7-9-11-13-15-19-25(23(28)29)21-17-16-20-24(25,22(26)27)18-14-12-10-8-6-4-2/h16-17,20-21H,3-15,18-19H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUZAGISMLIRUEHE-UHFFFAOYSA-N
XLogP7.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonylcyclopropane-1-carboxylic acid
CID 54124337
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
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-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 67572067
3-dodecyloxolane-3-carboxylic acid
CID 63402957
3-hexylpyrrolidine-3-carboxylic acid
CID 63140617
1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 174885576) is 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CCCCCCCCCC1(C(=O)O)C=CC=CC1(CCCCCCCC)C(=O)O.
What is the InChIKey of 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is UZAGISMLIRUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-7-9-11-13-15-19-25(23(28)29)21-17-16-20-24(25,22(26)27)18-14-12-10-8-6-4-2/h16-17,20-21H,3-15,18-19H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 406.61 g/mol, XLogP of 7.15, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 174885576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).