4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid

C18H26O10 — CID 132010195

IUPAC4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid
SMILESCC(COC(C)COC(C)(C=CC(=O)O)C(C=CC(=O)O)(/C=C/C(=O)O)O)O
InChIInChI=1S/C18H26O10/c1-12(19)10-27-13(2)11-28-17(3,7-4-14(20)21)18(26,8-5-15(22)23)9-6-16(24)25/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b7-4?,8-5+,9-6?
InChIKeyXDJKUUKFLQTNNI-CJCIPTCGSA-N
MW402.40 g/mol
LogP-0.90
Rot. Bonds13

About 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid

4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid (PubChem CID 132010195) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid
PubChem CID132010195
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid
SMILESCC(COC(C)COC(C)(C=CC(=O)O)C(C=CC(=O)O)(/C=C/C(=O)O)O)O
InChIInChI=1S/C18H26O10/c1-12(19)10-27-13(2)11-28-17(3,7-4-14(20)21)18(26,8-5-15(22)23)9-6-16(24)25/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b7-4?,8-5+,9-6?
InChIKeyXDJKUUKFLQTNNI-CJCIPTCGSA-N
XLogP-0.90
TPSA171.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity612

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid?
The IUPAC name of 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid (CID 132010195) is 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid is CC(COC(C)COC(C)(C=CC(=O)O)C(C=CC(=O)O)(/C=C/C(=O)O)O)O.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid?
The InChIKey is XDJKUUKFLQTNNI-CJCIPTCGSA-N. The full InChI is InChI=1S/C18H26O10/c1-12(19)10-27-13(2)11-28-17(3,7-4-14(20)21)18(26,8-5-15(22)23)9-6-16(24)25/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b7-4?,8-5+,9-6?.
What are the key properties of 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid?
4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid has a molecular weight of 402.40 g/mol, XLogP of -0.90, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid is sourced from PubChem (CID 132010195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).