5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid

C16H22O4 — CID 173411397

IUPAC5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOKLOAJKIOHQSPO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.41
Rot. Bonds6

About 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid

5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid (PubChem CID 173411397) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
PubChem CID173411397
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOKLOAJKIOHQSPO-UHFFFAOYSA-N
XLogP3.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The IUPAC name of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid (CID 173411397) is 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid.
What is the SMILES notation for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The canonical SMILES for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid is CCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O.
What is the InChIKey of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The InChIKey is OKLOAJKIOHQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid is sourced from PubChem (CID 173411397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).