ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate

C15H18O4 — CID 117108894

IUPACethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC2(OC)CC2)cc1
InChIInChI=1S/C15H18O4/c1-3-19-14(17)13(16)12-6-4-11(5-7-12)10-15(18-2)8-9-15/h4-7H,3,8-10H2,1-2H3
InChIKeyPKHKSGMRVJDIMR-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.15
Rot. Bonds6

About ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate

ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate (PubChem CID 117108894) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
PubChem CID117108894
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC2(OC)CC2)cc1
InChIInChI=1S/C15H18O4/c1-3-19-14(17)13(16)12-6-4-11(5-7-12)10-15(18-2)8-9-15/h4-7H,3,8-10H2,1-2H3
InChIKeyPKHKSGMRVJDIMR-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
CID 117489749
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate
CID 117379279
3-[4-[(1-methoxycyclopropyl)methyl]phenyl]propan-1-ol
CID 117117603
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate (CID 117108894) is ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CC2(OC)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate?
The InChIKey is PKHKSGMRVJDIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-14(17)13(16)12-6-4-11(5-7-12)10-15(18-2)8-9-15/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate?
ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate has a molecular weight of 262.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 117108894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).