3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid

C17H24O8 — CID 54539611

IUPAC3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
SMILESCOCCOCOc1c(OC)cc(C=C(COC)C(=O)O)cc1OC
InChIInChI=1S/C17H24O8/c1-20-5-6-24-11-25-16-14(22-3)8-12(9-15(16)23-4)7-13(10-21-2)17(18)19/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyZCFLPVHSXMPROW-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.82
Rot. Bonds12

About 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid (PubChem CID 54539611) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
PubChem CID54539611
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
SMILESCOCCOCOc1c(OC)cc(C=C(COC)C(=O)O)cc1OC
InChIInChI=1S/C17H24O8/c1-20-5-6-24-11-25-16-14(22-3)8-12(9-15(16)23-4)7-13(10-21-2)17(18)19/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyZCFLPVHSXMPROW-UHFFFAOYSA-N
XLogP1.82
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775
Sinapaldehyde
CID 5280802
3,4,5-Trimethoxycinnamic acid
CID 735755
Sinapic acid
CID 10743
5-Hydroxyferulic acid
CID 446834
3,4,5-Trimethoxyhydrocinnamic acid
CID 64860
Sinapinic acid
CID 1549091
1-O-Feruloyl-beta-D-glucose
CID 13962928
Methyl 3,4,5-trimethoxycinnamate
CID 735846
Sinapaldehyde Glucoside
CID 25791064
trans-2,3,4-Trimethoxycinnamic acid
CID 735841
Antithiamine factor
CID 5321318

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid (CID 54539611) is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid is COCCOCOc1c(OC)cc(C=C(COC)C(=O)O)cc1OC.
What is the InChIKey of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
The InChIKey is ZCFLPVHSXMPROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8/c1-20-5-6-24-11-25-16-14(22-3)8-12(9-15(16)23-4)7-13(10-21-2)17(18)19/h7-9H,5-6,10-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid?
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid has a molecular weight of 356.37 g/mol, XLogP of 1.82, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid is sourced from PubChem (CID 54539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).