2-hydroxyethyl 2-methylhexa-2,3-dienoate

C9H14O3 — CID 175303335

IUPAC2-hydroxyethyl 2-methylhexa-2,3-dienoate
SMILESCCC=C=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h4,10H,3,6-7H2,1-2H3
InChIKeyFOESQWGXRCENPV-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.03
Rot. Bonds4

About 2-hydroxyethyl 2-methylhexa-2,3-dienoate

2-hydroxyethyl 2-methylhexa-2,3-dienoate (PubChem CID 175303335) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylhexa-2,3-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylhexa-2,3-dienoate
PubChem CID175303335
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxyethyl 2-methylhexa-2,3-dienoate
SMILESCCC=C=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h4,10H,3,6-7H2,1-2H3
InChIKeyFOESQWGXRCENPV-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylhexa-2,3-dieneperoxoate
CID 174638758
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate
CID 173088112
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate
CID 57201515

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylhexa-2,3-dienoate?
The IUPAC name of 2-hydroxyethyl 2-methylhexa-2,3-dienoate (CID 175303335) is 2-hydroxyethyl 2-methylhexa-2,3-dienoate.
What is the SMILES notation for 2-hydroxyethyl 2-methylhexa-2,3-dienoate?
The canonical SMILES for 2-hydroxyethyl 2-methylhexa-2,3-dienoate is CCC=C=C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methylhexa-2,3-dienoate?
The InChIKey is FOESQWGXRCENPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h4,10H,3,6-7H2,1-2H3.
What are the key properties of 2-hydroxyethyl 2-methylhexa-2,3-dienoate?
2-hydroxyethyl 2-methylhexa-2,3-dienoate has a molecular weight of 170.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylhexa-2,3-dienoate is sourced from PubChem (CID 175303335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).