2-butoxybut-3-enyl 2-methylprop-2-enoate

C12H20O3 — CID 102248308

IUPAC2-butoxybut-3-enyl 2-methylprop-2-enoate
SMILESC=CC(COC(=O)C(=C)C)OCCCC
InChIInChI=1S/C12H20O3/c1-5-7-8-14-11(6-2)9-15-12(13)10(3)4/h6,11H,2-3,5,7-9H2,1,4H3
InChIKeyNEQPKYIXUKCNLI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds8

About 2-butoxybut-3-enyl 2-methylprop-2-enoate

2-butoxybut-3-enyl 2-methylprop-2-enoate (PubChem CID 102248308) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-butoxybut-3-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-butoxybut-3-enyl 2-methylprop-2-enoate
PubChem CID102248308
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-butoxybut-3-enyl 2-methylprop-2-enoate
SMILESC=CC(COC(=O)C(=C)C)OCCCC
InChIInChI=1S/C12H20O3/c1-5-7-8-14-11(6-2)9-15-12(13)10(3)4/h6,11H,2-3,5,7-9H2,1,4H3
InChIKeyNEQPKYIXUKCNLI-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
CID 174821612
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
1-[2-(2-butoxybut-3-enoxy)but-3-enoxy]prop-2-en-1-ol
CID 88911865

Frequently Asked Questions

What is the IUPAC name of 2-butoxybut-3-enyl 2-methylprop-2-enoate?
The IUPAC name of 2-butoxybut-3-enyl 2-methylprop-2-enoate (CID 102248308) is 2-butoxybut-3-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-butoxybut-3-enyl 2-methylprop-2-enoate?
The canonical SMILES for 2-butoxybut-3-enyl 2-methylprop-2-enoate is C=CC(COC(=O)C(=C)C)OCCCC.
What is the InChIKey of 2-butoxybut-3-enyl 2-methylprop-2-enoate?
The InChIKey is NEQPKYIXUKCNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-8-14-11(6-2)9-15-12(13)10(3)4/h6,11H,2-3,5,7-9H2,1,4H3.
What are the key properties of 2-butoxybut-3-enyl 2-methylprop-2-enoate?
2-butoxybut-3-enyl 2-methylprop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybut-3-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 102248308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).