2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate

C9H14O3 — CID 175185159

IUPAC2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
SMILESC=CC(C)=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-4-7(2)8(3)9(11)12-6-5-10/h4,10H,1,5-6H2,2-3H3
InChIKeyOESWJYSPYNREPU-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds4

About 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate

2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate (PubChem CID 175185159) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
PubChem CID175185159
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
SMILESC=CC(C)=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-4-7(2)8(3)9(11)12-6-5-10/h4,10H,1,5-6H2,2-3H3
InChIKeyOESWJYSPYNREPU-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid
CID 174825638
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57245444
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
CID 91296121

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate?
The IUPAC name of 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate (CID 175185159) is 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate.
What is the SMILES notation for 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate?
The canonical SMILES for 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate is C=CC(C)=C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate?
The InChIKey is OESWJYSPYNREPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(2)8(3)9(11)12-6-5-10/h4,10H,1,5-6H2,2-3H3.
What are the key properties of 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate?
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate has a molecular weight of 170.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 175185159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).