butyl 2-hydroxy-3-methylpenta-3,4-dienoate

C10H16O3 — CID 154719430

IUPACbutyl 2-hydroxy-3-methylpenta-3,4-dienoate
SMILESC=C=C(C)C(O)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)9(11)8(3)5-2/h9,11H,2,4,6-7H2,1,3H3
InChIKeyDZMWWHVHVUFUFL-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.42
Rot. Bonds5

About butyl 2-hydroxy-3-methylpenta-3,4-dienoate

butyl 2-hydroxy-3-methylpenta-3,4-dienoate (PubChem CID 154719430) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl 2-hydroxy-3-methylpenta-3,4-dienoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-3-methylpenta-3,4-dienoate
PubChem CID154719430
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl 2-hydroxy-3-methylpenta-3,4-dienoate
SMILESC=C=C(C)C(O)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)9(11)8(3)5-2/h9,11H,2,4,6-7H2,1,3H3
InChIKeyDZMWWHVHVUFUFL-UHFFFAOYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-3-methylpenta-3,4-dienoate?
The IUPAC name of butyl 2-hydroxy-3-methylpenta-3,4-dienoate (CID 154719430) is butyl 2-hydroxy-3-methylpenta-3,4-dienoate.
What is the SMILES notation for butyl 2-hydroxy-3-methylpenta-3,4-dienoate?
The canonical SMILES for butyl 2-hydroxy-3-methylpenta-3,4-dienoate is C=C=C(C)C(O)C(=O)OCCCC.
What is the InChIKey of butyl 2-hydroxy-3-methylpenta-3,4-dienoate?
The InChIKey is DZMWWHVHVUFUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-13-10(12)9(11)8(3)5-2/h9,11H,2,4,6-7H2,1,3H3.
What are the key properties of butyl 2-hydroxy-3-methylpenta-3,4-dienoate?
butyl 2-hydroxy-3-methylpenta-3,4-dienoate has a molecular weight of 184.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-3-methylpenta-3,4-dienoate is sourced from PubChem (CID 154719430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).