4-butyl-2-methylhexa-2,4-dienedioic acid

C11H16O4 — CID 87309665

IUPAC4-butyl-2-methylhexa-2,4-dienedioic acid
SMILESCCCCC(=CC(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-9(7-10(12)13)6-8(2)11(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXYWADQVLVSMKCY-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.22
Rot. Bonds6

About 4-butyl-2-methylhexa-2,4-dienedioic acid

4-butyl-2-methylhexa-2,4-dienedioic acid (PubChem CID 87309665) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-butyl-2-methylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name4-butyl-2-methylhexa-2,4-dienedioic acid
PubChem CID87309665
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name4-butyl-2-methylhexa-2,4-dienedioic acid
SMILESCCCCC(=CC(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-9(7-10(12)13)6-8(2)11(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXYWADQVLVSMKCY-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid
CID 173236330
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745
formaldehyde;2-methyl-4-oxohept-2-enoic acid
CID 88664634
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
3-pentyloct-2-enoic acid
CID 89457435
3-propylnona-2,4-dienoic acid
CID 150996965

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methylhexa-2,4-dienedioic acid?
The IUPAC name of 4-butyl-2-methylhexa-2,4-dienedioic acid (CID 87309665) is 4-butyl-2-methylhexa-2,4-dienedioic acid.
What is the SMILES notation for 4-butyl-2-methylhexa-2,4-dienedioic acid?
The canonical SMILES for 4-butyl-2-methylhexa-2,4-dienedioic acid is CCCCC(=CC(=O)O)C=C(C)C(=O)O.
What is the InChIKey of 4-butyl-2-methylhexa-2,4-dienedioic acid?
The InChIKey is XYWADQVLVSMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-9(7-10(12)13)6-8(2)11(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-butyl-2-methylhexa-2,4-dienedioic acid?
4-butyl-2-methylhexa-2,4-dienedioic acid has a molecular weight of 212.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methylhexa-2,4-dienedioic acid is sourced from PubChem (CID 87309665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).