1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate

C27H34O8 — CID 135053172

IUPAC1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate
SMILESCCOC(=O)CCCCCCC(=O)Oc1ccccc1C(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34O8/c1-5-34-25(29)14-8-6-7-9-15-26(30)35-22-13-11-10-12-20(22)21(28)16-19-17-23(31-2)27(33-4)24(18-19)32-3/h10-13,17-18H,5-9,14-16H2,1-4H3
InChIKeyBIBLGSZECXWTTL-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.95
Rot. Bonds15

About 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate

1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate (PubChem CID 135053172) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate
PubChem CID135053172
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate
SMILESCCOC(=O)CCCCCCC(=O)Oc1ccccc1C(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34O8/c1-5-34-25(29)14-8-6-7-9-15-26(30)35-22-13-11-10-12-20(22)21(28)16-19-17-23(31-2)27(33-4)24(18-19)32-3/h10-13,17-18H,5-9,14-16H2,1-4H3
InChIKeyBIBLGSZECXWTTL-UHFFFAOYSA-N
XLogP4.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013844
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
CID 161019500
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate?
The IUPAC name of 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate (CID 135053172) is 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate.
What is the SMILES notation for 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate?
The canonical SMILES for 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate is CCOC(=O)CCCCCCC(=O)Oc1ccccc1C(=O)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate?
The InChIKey is BIBLGSZECXWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-5-34-25(29)14-8-6-7-9-15-26(30)35-22-13-11-10-12-20(22)21(28)16-19-17-23(31-2)27(33-4)24(18-19)32-3/h10-13,17-18H,5-9,14-16H2,1-4H3.
What are the key properties of 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate?
1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate has a molecular weight of 486.56 g/mol, XLogP of 4.95, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate is sourced from PubChem (CID 135053172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).