1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate

C19H28O5 — CID 91715717

IUPAC1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccccc1OC
InChIInChI=1S/C19H28O5/c1-3-4-5-6-9-14-23-18(20)12-13-19(21)24-15-16-10-7-8-11-17(16)22-2/h7-8,10-11H,3-6,9,12-15H2,1-2H3
InChIKeyARLPRTKYCQLTFZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.03
Rot. Bonds12

About 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate

1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate (PubChem CID 91715717) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
PubChem CID91715717
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccccc1OC
InChIInChI=1S/C19H28O5/c1-3-4-5-6-9-14-23-18(20)12-13-19(21)24-15-16-10-7-8-11-17(16)22-2/h7-8,10-11H,3-6,9,12-15H2,1-2H3
InChIKeyARLPRTKYCQLTFZ-UHFFFAOYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
CID 91715527
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate (CID 91715717) is 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1ccccc1OC.
What is the InChIKey of 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate?
The InChIKey is ARLPRTKYCQLTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-3-4-5-6-9-14-23-18(20)12-13-19(21)24-15-16-10-7-8-11-17(16)22-2/h7-8,10-11H,3-6,9,12-15H2,1-2H3.
What are the key properties of 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate?
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate has a molecular weight of 336.43 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 91715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).