(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid

C28H34O12 — CID 89033467

IUPAC(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(CO)c1OCCOCCOCCOc1c(OC)cc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C28H34O12/c1-34-22-15-19(4-6-25(30)31)14-21(18-29)27(22)39-12-10-37-8-9-38-11-13-40-28-23(35-2)16-20(5-7-26(32)33)17-24(28)36-3/h4-7,14-17,29H,8-13,18H2,1-3H3,(H,30,31)(H,32,33)/b6-4+,7-5+
InChIKeyKJFJUNIBOXZBMG-YDFGWWAZSA-N
MW562.57 g/mol
LogP2.89
Rot. Bonds19

About (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 89033467) has the molecular formula C28H34O12 and a molecular weight of 562.57 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
PubChem CID89033467
Molecular FormulaC28H34O12
Molecular Weight562.57 g/mol
Exact Mass562.21
IUPAC Name(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(CO)c1OCCOCCOCCOc1c(OC)cc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C28H34O12/c1-34-22-15-19(4-6-25(30)31)14-21(18-29)27(22)39-12-10-37-8-9-38-11-13-40-28-23(35-2)16-20(5-7-26(32)33)17-24(28)36-3/h4-7,14-17,29H,8-13,18H2,1-3H3,(H,30,31)(H,32,33)/b6-4+,7-5+
InChIKeyKJFJUNIBOXZBMG-YDFGWWAZSA-N
XLogP2.89
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516853
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid (CID 89033467) is (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(CO)c1OCCOCCOCCOc1c(OC)cc(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is KJFJUNIBOXZBMG-YDFGWWAZSA-N. The full InChI is InChI=1S/C28H34O12/c1-34-22-15-19(4-6-25(30)31)14-21(18-29)27(22)39-12-10-37-8-9-38-11-13-40-28-23(35-2)16-20(5-7-26(32)33)17-24(28)36-3/h4-7,14-17,29H,8-13,18H2,1-3H3,(H,30,31)(H,32,33)/b6-4+,7-5+.
What are the key properties of (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 562.57 g/mol, XLogP of 2.89, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 89033467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).