3-tert-butyl-2-methylpenta-3,4-dienoic acid

C10H16O2 — CID 86080142

IUPAC3-tert-butyl-2-methylpenta-3,4-dienoic acid
SMILESC=C=C(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-6-8(10(3,4)5)7(2)9(11)12/h7H,1H2,2-5H3,(H,11,12)
InChIKeyRHCCBNWGLCJGDX-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds2

About 3-tert-butyl-2-methylpenta-3,4-dienoic acid

3-tert-butyl-2-methylpenta-3,4-dienoic acid (PubChem CID 86080142) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-tert-butyl-2-methylpenta-3,4-dienoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-methylpenta-3,4-dienoic acid
PubChem CID86080142
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-tert-butyl-2-methylpenta-3,4-dienoic acid
SMILESC=C=C(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-6-8(10(3,4)5)7(2)9(11)12/h7H,1H2,2-5H3,(H,11,12)
InChIKeyRHCCBNWGLCJGDX-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-2-methylpenta-3,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methylpenta-3,4-dienoic acid?
The IUPAC name of 3-tert-butyl-2-methylpenta-3,4-dienoic acid (CID 86080142) is 3-tert-butyl-2-methylpenta-3,4-dienoic acid.
What is the SMILES notation for 3-tert-butyl-2-methylpenta-3,4-dienoic acid?
The canonical SMILES for 3-tert-butyl-2-methylpenta-3,4-dienoic acid is C=C=C(C(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methylpenta-3,4-dienoic acid?
The InChIKey is RHCCBNWGLCJGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-8(10(3,4)5)7(2)9(11)12/h7H,1H2,2-5H3,(H,11,12).
What are the key properties of 3-tert-butyl-2-methylpenta-3,4-dienoic acid?
3-tert-butyl-2-methylpenta-3,4-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methylpenta-3,4-dienoic acid is sourced from PubChem (CID 86080142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).