5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C19H30O4 — CID 139384643

IUPAC5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCC1=C(CCCC)C(CCC)(C(=O)O)C(C(=O)O)C=C1
InChIInChI=1S/C19H30O4/c1-4-7-9-14-11-12-16(17(20)21)19(13-6-3,18(22)23)15(14)10-8-5-2/h11-12,16H,4-10,13H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBBNWMVZMLQTFRD-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.81
Rot. Bonds10

About 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid

5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139384643) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139384643
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCC1=C(CCCC)C(CCC)(C(=O)O)C(C(=O)O)C=C1
InChIInChI=1S/C19H30O4/c1-4-7-9-14-11-12-16(17(20)21)19(13-6-3,18(22)23)15(14)10-8-5-2/h11-12,16H,4-10,13H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBBNWMVZMLQTFRD-UHFFFAOYSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139384643) is 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CCCCC1=C(CCCC)C(CCC)(C(=O)O)C(C(=O)O)C=C1.
What is the InChIKey of 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is BBNWMVZMLQTFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-4-7-9-14-11-12-16(17(20)21)19(13-6-3,18(22)23)15(14)10-8-5-2/h11-12,16H,4-10,13H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyl-1-propylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139384643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).