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

C19H24O4 — CID 6439717

IUPAC(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CO)c1O
InChIInChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+
InChIKeyHEFPIIHDRLNTDN-JBFPSKHUSA-N
MW316.40 g/mol
LogP3.48
Rot. Bonds7

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

(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 6439717) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID6439717
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CO)c1O
InChIInChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+
InChIKeyHEFPIIHDRLNTDN-JBFPSKHUSA-N
XLogP3.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 6439717) is (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CO)c1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is HEFPIIHDRLNTDN-JBFPSKHUSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+.
What are the key properties of (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).