(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid

C20H22O8 — CID 146383093

IUPAC(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]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)C(=O)O
InChIInChI=1S/C20H22O8/c1-5-9-12-13(8-4)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(10-6-2)11-7-3/h5-12,15-16H,1-2H2,3-4H3,(H,21,22)(H,23,24)/b11-7-,12-9-,13-8+,14-10+/t15-,16-/m0/s1
InChIKeyNUBNWAGTXPMSBR-KAZHFKLFSA-N
MW390.39 g/mol
LogP2.36
Rot. Bonds11

About (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid

(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid (PubChem CID 146383093) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
PubChem CID146383093
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]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)C(=O)O
InChIInChI=1S/C20H22O8/c1-5-9-12-13(8-4)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(10-6-2)11-7-3/h5-12,15-16H,1-2H2,3-4H3,(H,21,22)(H,23,24)/b11-7-,12-9-,13-8+,14-10+/t15-,16-/m0/s1
InChIKeyNUBNWAGTXPMSBR-KAZHFKLFSA-N
XLogP2.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.36
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'}

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Related Compounds

(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
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
2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
CID 155380132
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
(3Z)-6-[(dimethylamino)methyl]-4-[2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxypentan-3-ylideneamino]-2-methyl-3-[(Z)-prop-1-enyl]hepta-3,6-dienoic acid
CID 143654681
(3E,5E,6Z,8E)-5-[(Z)-but-2-enylidene]-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraene
CID 145151868
(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
[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
(2E)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 146639818
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The IUPAC name of (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) is (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]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)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
The InChIKey is NUBNWAGTXPMSBR-KAZHFKLFSA-N. The full InChI is InChI=1S/C20H22O8/c1-5-9-12-13(8-4)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(10-6-2)11-7-3/h5-12,15-16H,1-2H2,3-4H3,(H,21,22)(H,23,24)/b11-7-,12-9-,13-8+,14-10+/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid?
(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid has a molecular weight of 390.39 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid is sourced from PubChem (CID 146383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).