5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate

C16H20O6 — CID 69143601

IUPAC5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
SMILESC=CCOC(=O)C(O)CCC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C16H20O6/c1-3-10-21-16(19)14(17)8-9-15(18)22-11-12-4-6-13(20-2)7-5-12/h3-7,14,17H,1,8-11H2,2H3
InChIKeyJEPKBNKXRUBNEK-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.61
Rot. Bonds9

About 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate

5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate (PubChem CID 69143601) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate.

Molecular Properties

Compound Name5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
PubChem CID69143601
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
SMILESC=CCOC(=O)C(O)CCC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C16H20O6/c1-3-10-21-16(19)14(17)8-9-15(18)22-11-12-4-6-13(20-2)7-5-12/h3-7,14,17H,1,8-11H2,2H3
InChIKeyJEPKBNKXRUBNEK-UHFFFAOYSA-N
XLogP1.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
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CID 58079476
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060

Frequently Asked Questions

What is the IUPAC name of 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate?
The IUPAC name of 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate (CID 69143601) is 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate.
What is the SMILES notation for 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate?
The canonical SMILES for 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate is C=CCOC(=O)C(O)CCC(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate?
The InChIKey is JEPKBNKXRUBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-10-21-16(19)14(17)8-9-15(18)22-11-12-4-6-13(20-2)7-5-12/h3-7,14,17H,1,8-11H2,2H3.
What are the key properties of 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate?
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate is sourced from PubChem (CID 69143601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).