3-methylpenta-3,4-dienoic acid

C6H8O2 — CID 13355312

IUPAC3-methylpenta-3,4-dienoic acid
SMILESC=C=C(C)CC(=O)O
InChIInChI=1S/C6H8O2/c1-3-5(2)4-6(7)8/h1,4H2,2H3,(H,7,8)
InChIKeyZZVNGHVCLCWWAD-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.19
Rot. Bonds2

About 3-methylpenta-3,4-dienoic acid

3-methylpenta-3,4-dienoic acid (PubChem CID 13355312) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methylpenta-3,4-dienoic acid.

Molecular Properties

Compound Name3-methylpenta-3,4-dienoic acid
PubChem CID13355312
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methylpenta-3,4-dienoic acid
SMILESC=C=C(C)CC(=O)O
InChIInChI=1S/C6H8O2/c1-3-5(2)4-6(7)8/h1,4H2,2H3,(H,7,8)
InChIKeyZZVNGHVCLCWWAD-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-3,4-dienoic acid?
The IUPAC name of 3-methylpenta-3,4-dienoic acid (CID 13355312) is 3-methylpenta-3,4-dienoic acid.
What is the SMILES notation for 3-methylpenta-3,4-dienoic acid?
The canonical SMILES for 3-methylpenta-3,4-dienoic acid is C=C=C(C)CC(=O)O.
What is the InChIKey of 3-methylpenta-3,4-dienoic acid?
The InChIKey is ZZVNGHVCLCWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5(2)4-6(7)8/h1,4H2,2H3,(H,7,8).
What are the key properties of 3-methylpenta-3,4-dienoic acid?
3-methylpenta-3,4-dienoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-3,4-dienoic acid is sourced from PubChem (CID 13355312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).