2-methylpropyl buta-2,3-dienoate

C8H12O2 — CID 86045289

IUPAC2-methylpropyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCC(C)C
InChIInChI=1S/C8H12O2/c1-4-5-8(9)10-6-7(2)3/h5,7H,1,6H2,2-3H3
InChIKeyJTGQRDDKGYGLNS-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.53
Rot. Bonds3

About 2-methylpropyl buta-2,3-dienoate

2-methylpropyl buta-2,3-dienoate (PubChem CID 86045289) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methylpropyl buta-2,3-dienoate.

Molecular Properties

Compound Name2-methylpropyl buta-2,3-dienoate
PubChem CID86045289
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methylpropyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCC(C)C
InChIInChI=1S/C8H12O2/c1-4-5-8(9)10-6-7(2)3/h5,7H,1,6H2,2-3H3
InChIKeyJTGQRDDKGYGLNS-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
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2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
1-methoxyethyl buta-2,3-dienoate
CID 21057454
[ethyl(propan-2-yl)silyl] buta-2,3-dienoate
CID 123649835
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
2-methylpropyl prop-2-enyl carbonate
CID 6420250
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
2-methylpropyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 141112568
2-methylbut-3-en-2-yl 2-methylpropyl carbonate
CID 11217669

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl buta-2,3-dienoate?
The IUPAC name of 2-methylpropyl buta-2,3-dienoate (CID 86045289) is 2-methylpropyl buta-2,3-dienoate.
What is the SMILES notation for 2-methylpropyl buta-2,3-dienoate?
The canonical SMILES for 2-methylpropyl buta-2,3-dienoate is C=C=CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl buta-2,3-dienoate?
The InChIKey is JTGQRDDKGYGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-8(9)10-6-7(2)3/h5,7H,1,6H2,2-3H3.
What are the key properties of 2-methylpropyl buta-2,3-dienoate?
2-methylpropyl buta-2,3-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl buta-2,3-dienoate is sourced from PubChem (CID 86045289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).