(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid

C19H22O8 — CID 146383095

IUPAC(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
SMILESC=C/C=C(\C=C/C)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(/C=C\C)=C/C)C(=O)O
InChIInChI=1S/C19H22O8/c1-5-9-12(8-4)18(24)26-14(16(20)21)15(17(22)23)27-19(25)13(10-6-2)11-7-3/h5-11,14-15H,2H2,1,3-4H3,(H,20,21)(H,22,23)/b9-5-,11-7-,12-8+,13-10+/t14-,15-/m1/s1
InChIKeyRPUSUEIFHCDJTO-IOCTVAJQSA-N
MW378.38 g/mol
LogP2.19
Rot. Bonds10

About (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid

(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid (PubChem CID 146383095) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
PubChem CID146383095
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
SMILESC=C/C=C(\C=C/C)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(/C=C\C)=C/C)C(=O)O
InChIInChI=1S/C19H22O8/c1-5-9-12(8-4)18(24)26-14(16(20)21)15(17(22)23)27-19(25)13(10-6-2)11-7-3/h5-11,14-15H,2H2,1,3-4H3,(H,20,21)(H,22,23)/b9-5-,11-7-,12-8+,13-10+/t14-,15-/m1/s1
InChIKeyRPUSUEIFHCDJTO-IOCTVAJQSA-N
XLogP2.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid with MolForge

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Related Compounds

(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
CID 146383093
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 126634467
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
(3E,5E)-4-[(Z)-2-methoxyethenyl]-5-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 130219587
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 144720220

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The IUPAC name of (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid (CID 146383095) is (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid is C=C/C=C(\C=C/C)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(/C=C\C)=C/C)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The InChIKey is RPUSUEIFHCDJTO-IOCTVAJQSA-N. The full InChI is InChI=1S/C19H22O8/c1-5-9-12(8-4)18(24)26-14(16(20)21)15(17(22)23)27-19(25)13(10-6-2)11-7-3/h5-11,14-15H,2H2,1,3-4H3,(H,20,21)(H,22,23)/b9-5-,11-7-,12-8+,13-10+/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
(2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid has a molecular weight of 378.38 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid is sourced from PubChem (CID 146383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).