(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid

C20H22O9 — CID 88661161

IUPAC(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid
SMILESC=CC/C(=C/C(=O)O)C(=O)OC(=O)C(CC=CC)OC(=O)/C(=C\C(=O)O)CC=C
InChIInChI=1S/C20H22O9/c1-4-7-10-15(28-18(25)13(8-5-2)11-16(21)22)20(27)29-19(26)14(9-6-3)12-17(23)24/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/b7-4?,13-11-,14-12-
InChIKeyHBALIZYXDLMZDC-BFBNYBCNSA-N
MW406.39 g/mol
LogP2.11
Rot. Bonds12

About (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid

(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid (PubChem CID 88661161) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid
PubChem CID88661161
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid
SMILESC=CC/C(=C/C(=O)O)C(=O)OC(=O)C(CC=CC)OC(=O)/C(=C\C(=O)O)CC=C
InChIInChI=1S/C20H22O9/c1-4-7-10-15(28-18(25)13(8-5-2)11-16(21)22)20(27)29-19(26)14(9-6-3)12-17(23)24/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/b7-4?,13-11-,14-12-
InChIKeyHBALIZYXDLMZDC-BFBNYBCNSA-N
XLogP2.11
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid (CID 88661161) is (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid is C=CC/C(=C/C(=O)O)C(=O)OC(=O)C(CC=CC)OC(=O)/C(=C\C(=O)O)CC=C.
What is the InChIKey of (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid?
The InChIKey is HBALIZYXDLMZDC-BFBNYBCNSA-N. The full InChI is InChI=1S/C20H22O9/c1-4-7-10-15(28-18(25)13(8-5-2)11-16(21)22)20(27)29-19(26)14(9-6-3)12-17(23)24/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/b7-4?,13-11-,14-12-.
What are the key properties of (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid?
(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid has a molecular weight of 406.39 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 88661161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).