(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid

C21H26O6 — CID 156825399

IUPAC(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid
SMILESCC(=O)OC/C(C)=C\Cc1cc(/C=C/C(=O)O)cc(C/C=C(/C)CO)c1O
InChIInChI=1S/C21H26O6/c1-14(12-22)4-7-18-10-17(6-9-20(24)25)11-19(21(18)26)8-5-15(2)13-27-16(3)23/h4-6,9-11,22,26H,7-8,12-13H2,1-3H3,(H,24,25)/b9-6+,14-4-,15-5-
InChIKeyKWSJYGFUNIGYMJ-HNMNFUALSA-N
MW374.43 g/mol
LogP3.02
Rot. Bonds9

About (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 156825399) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid
PubChem CID156825399
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid
SMILESCC(=O)OC/C(C)=C\Cc1cc(/C=C/C(=O)O)cc(C/C=C(/C)CO)c1O
InChIInChI=1S/C21H26O6/c1-14(12-22)4-7-18-10-17(6-9-20(24)25)11-19(21(18)26)8-5-15(2)13-27-16(3)23/h4-6,9-11,22,26H,7-8,12-13H2,1-3H3,(H,24,25)/b9-6+,14-4-,15-5-
InChIKeyKWSJYGFUNIGYMJ-HNMNFUALSA-N
XLogP3.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid (CID 156825399) is (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid is CC(=O)OC/C(C)=C\Cc1cc(/C=C/C(=O)O)cc(C/C=C(/C)CO)c1O.
What is the InChIKey of (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is KWSJYGFUNIGYMJ-HNMNFUALSA-N. The full InChI is InChI=1S/C21H26O6/c1-14(12-22)4-7-18-10-17(6-9-20(24)25)11-19(21(18)26)8-5-15(2)13-27-16(3)23/h4-6,9-11,22,26H,7-8,12-13H2,1-3H3,(H,24,25)/b9-6+,14-4-,15-5-.
What are the key properties of (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 156825399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).