methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate

C11H10O4 — CID 10899763

IUPACmethyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate
SMILESCOC(=O)C#CC1(C#CC(=O)OC)CC1
InChIInChI=1S/C11H10O4/c1-14-9(12)3-5-11(7-8-11)6-4-10(13)15-2/h7-8H2,1-2H3
InChIKeyYXOCHIUGBUCRIY-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.12
Rot. Bonds

About methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate

methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate (PubChem CID 10899763) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate
PubChem CID10899763
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate
SMILESCOC(=O)C#CC1(C#CC(=O)OC)CC1
InChIInChI=1S/C11H10O4/c1-14-9(12)3-5-11(7-8-11)6-4-10(13)15-2/h7-8H2,1-2H3
InChIKeyYXOCHIUGBUCRIY-UHFFFAOYSA-N
XLogP0.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate?
The IUPAC name of methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate (CID 10899763) is methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate is COC(=O)C#CC1(C#CC(=O)OC)CC1.
What is the InChIKey of methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate?
The InChIKey is YXOCHIUGBUCRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-14-9(12)3-5-11(7-8-11)6-4-10(13)15-2/h7-8H2,1-2H3.
What are the key properties of methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate?
methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate has a molecular weight of 206.20 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-methoxy-3-oxoprop-1-ynyl)cyclopropyl]prop-2-ynoate is sourced from PubChem (CID 10899763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).