but-2-enyl 3-methylbut-2-enoate

C9H14O2 — CID 57303003

IUPACbut-2-enyl 3-methylbut-2-enoate
SMILESCC=CCOC(=O)C=C(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-11-9(10)7-8(2)3/h4-5,7H,6H2,1-3H3
InChIKeyUFFVPTAXPSQGOT-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About but-2-enyl 3-methylbut-2-enoate

but-2-enyl 3-methylbut-2-enoate (PubChem CID 57303003) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is but-2-enyl 3-methylbut-2-enoate.

Molecular Properties

Compound Namebut-2-enyl 3-methylbut-2-enoate
PubChem CID57303003
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namebut-2-enyl 3-methylbut-2-enoate
SMILESCC=CCOC(=O)C=C(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-11-9(10)7-8(2)3/h4-5,7H,6H2,1-3H3
InChIKeyUFFVPTAXPSQGOT-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
but-2-enyl prop-2-enoate;ethene;trimethoxysilane
CID 174451468
[(E)-but-2-enyl] diethoxyphosphorylformate
CID 122649345
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
but-2-enyl 2-methylbutanoate
CID 3024251
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
CID 173248940

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-methylbut-2-enoate?
The IUPAC name of but-2-enyl 3-methylbut-2-enoate (CID 57303003) is but-2-enyl 3-methylbut-2-enoate.
What is the SMILES notation for but-2-enyl 3-methylbut-2-enoate?
The canonical SMILES for but-2-enyl 3-methylbut-2-enoate is CC=CCOC(=O)C=C(C)C.
What is the InChIKey of but-2-enyl 3-methylbut-2-enoate?
The InChIKey is UFFVPTAXPSQGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-11-9(10)7-8(2)3/h4-5,7H,6H2,1-3H3.
What are the key properties of but-2-enyl 3-methylbut-2-enoate?
but-2-enyl 3-methylbut-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-methylbut-2-enoate is sourced from PubChem (CID 57303003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).