2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate

C13H18O3 — CID 173326603

IUPAC2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCC
InChIInChI=1S/C13H18O3/c1-5-7-9-11(4)13(15)16-12(14)10(3)8-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyKRRDOKRFLDFACK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.93
Rot. Bonds5

About 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate

2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate (PubChem CID 173326603) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
PubChem CID173326603
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCC
InChIInChI=1S/C13H18O3/c1-5-7-9-11(4)13(15)16-12(14)10(3)8-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyKRRDOKRFLDFACK-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378
ethyl (E)-2-methylpent-2-enoate
CID 6436311
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate?
The IUPAC name of 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate (CID 173326603) is 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OC(=O)C(C)=CCC.
What is the InChIKey of 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate?
The InChIKey is KRRDOKRFLDFACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-7-9-11(4)13(15)16-12(14)10(3)8-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate?
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate has a molecular weight of 222.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 173326603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).