methyl 2-formylpent-3-enoate

C7H10O3 — CID 174719827

IUPACmethyl 2-formylpent-3-enoate
SMILESCC=CC(C=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3-6H,1-2H3
InChIKeyYCEOUAOONNXPPC-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.55
Rot. Bonds3

About methyl 2-formylpent-3-enoate

methyl 2-formylpent-3-enoate (PubChem CID 174719827) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 2-formylpent-3-enoate.

Molecular Properties

Compound Namemethyl 2-formylpent-3-enoate
PubChem CID174719827
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 2-formylpent-3-enoate
SMILESCC=CC(C=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3-6H,1-2H3
InChIKeyYCEOUAOONNXPPC-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
methyl (E)-2-fluoropent-3-enoate
CID 134934364
methyl 2-ethylpent-3-enoate
CID 154241001
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
methyl 2,3,4-trimethyl-5-oxopentanoate
CID 20645031
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
methyl 2-acetyloxy-3-oxopropanoate
CID 14149598
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methanol;methyl 2-hydroxypropanoate
CID 157321309
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835

Frequently Asked Questions

What is the IUPAC name of methyl 2-formylpent-3-enoate?
The IUPAC name of methyl 2-formylpent-3-enoate (CID 174719827) is methyl 2-formylpent-3-enoate.
What is the SMILES notation for methyl 2-formylpent-3-enoate?
The canonical SMILES for methyl 2-formylpent-3-enoate is CC=CC(C=O)C(=O)OC.
What is the InChIKey of methyl 2-formylpent-3-enoate?
The InChIKey is YCEOUAOONNXPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3-6H,1-2H3.
What are the key properties of methyl 2-formylpent-3-enoate?
methyl 2-formylpent-3-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formylpent-3-enoate is sourced from PubChem (CID 174719827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).