ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate

C18H26O6 — CID 24727690

IUPACethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
SMILESCCOC(=O)CCCCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H26O6/c1-5-24-17(20)10-8-6-7-9-14(19)13-11-15(21-2)18(23-4)16(12-13)22-3/h11-12H,5-10H2,1-4H3
InChIKeyNVRBBTAVMRCGGC-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.41
Rot. Bonds11

About ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate

ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate (PubChem CID 24727690) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
PubChem CID24727690
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nameethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
SMILESCCOC(=O)CCCCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H26O6/c1-5-24-17(20)10-8-6-7-9-14(19)13-11-15(21-2)18(23-4)16(12-13)22-3/h11-12H,5-10H2,1-4H3
InChIKeyNVRBBTAVMRCGGC-UHFFFAOYSA-N
XLogP3.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
1-O-ethyl 8-O-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]phenyl] octanedioate
CID 135053172
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
diethyl icosanedioate
CID 5058538
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate?
The IUPAC name of ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate (CID 24727690) is ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate.
What is the SMILES notation for ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate?
The canonical SMILES for ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate is CCOC(=O)CCCCCC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate?
The InChIKey is NVRBBTAVMRCGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-24-17(20)10-8-6-7-9-14(19)13-11-15(21-2)18(23-4)16(12-13)22-3/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate?
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate has a molecular weight of 338.40 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate is sourced from PubChem (CID 24727690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).