2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate

C12H20O5 — CID 163613282

IUPAC2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=CC(=C)OCCO
InChIInChI=1S/C6H10O3.C6H10O2/c1-5(2)6(8)9-4-3-7;1-3-6(2)8-5-4-7/h7H,1,3-4H2,2H3;3,7H,1-2,4-5H2
InChIKeyHHUHTOYOUFZMME-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.79
Rot. Bonds7

About 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate

2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 163613282) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID163613282
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=CC(=C)OCCO
InChIInChI=1S/C6H10O3.C6H10O2/c1-5(2)6(8)9-4-3-7;1-3-6(2)8-5-4-7/h7H,1,3-4H2,2H3;3,7H,1-2,4-5H2
InChIKeyHHUHTOYOUFZMME-UHFFFAOYSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate (CID 163613282) is 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=CC(=C)OCCO.
What is the InChIKey of 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is HHUHTOYOUFZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H10O2/c1-5(2)6(8)9-4-3-7;1-3-6(2)8-5-4-7/h7H,1,3-4H2,2H3;3,7H,1-2,4-5H2.
What are the key properties of 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate?
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163613282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).