methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate

C15H22O5 — CID 137492054

IUPACmethyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CCC1C=CC(C(O)CC(=O)OC)=CC1
InChIInChI=1S/C15H22O5/c1-3-20-14(17)9-6-11-4-7-12(8-5-11)13(16)10-15(18)19-2/h4,7-8,11,13,16H,3,5-6,9-10H2,1-2H3
InChIKeyBQBASDROERHXHT-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.76
Rot. Bonds7

About methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate

methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate (PubChem CID 137492054) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate
PubChem CID137492054
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CCC1C=CC(C(O)CC(=O)OC)=CC1
InChIInChI=1S/C15H22O5/c1-3-20-14(17)9-6-11-4-7-12(8-5-11)13(16)10-15(18)19-2/h4,7-8,11,13,16H,3,5-6,9-10H2,1-2H3
InChIKeyBQBASDROERHXHT-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate?
The IUPAC name of methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate (CID 137492054) is methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate.
What is the SMILES notation for methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate?
The canonical SMILES for methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate is CCOC(=O)CCC1C=CC(C(O)CC(=O)OC)=CC1.
What is the InChIKey of methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate?
The InChIKey is BQBASDROERHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-20-14(17)9-6-11-4-7-12(8-5-11)13(16)10-15(18)19-2/h4,7-8,11,13,16H,3,5-6,9-10H2,1-2H3.
What are the key properties of methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate?
methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate has a molecular weight of 282.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]-3-hydroxypropanoate is sourced from PubChem (CID 137492054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).