(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol

C21H28O4 — CID 89179955

IUPAC(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol
SMILESC=C/C(O)=C(O)\C=C(C)\C=C\C1=CC(OCC=C(C)C)CC(OC)=C1
InChIInChI=1S/C21H28O4/c1-6-20(22)21(23)11-16(4)7-8-17-12-18(24-5)14-19(13-17)25-10-9-15(2)3/h6-9,11-13,19,22-23H,1,10,14H2,2-5H3/b8-7+,16-11+,21-20-
InChIKeyUQQHUCCGUHQABW-KBCLRQFZSA-N
MW344.45 g/mol
LogP5.21
Rot. Bonds8

About (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol

(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol (PubChem CID 89179955) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol.

Molecular Properties

Compound Name(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol
PubChem CID89179955
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol
SMILESC=C/C(O)=C(O)\C=C(C)\C=C\C1=CC(OCC=C(C)C)CC(OC)=C1
InChIInChI=1S/C21H28O4/c1-6-20(22)21(23)11-16(4)7-8-17-12-18(24-5)14-19(13-17)25-10-9-15(2)3/h6-9,11-13,19,22-23H,1,10,14H2,2-5H3/b8-7+,16-11+,21-20-
InChIKeyUQQHUCCGUHQABW-KBCLRQFZSA-N
XLogP5.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol?
The IUPAC name of (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol (CID 89179955) is (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol.
What is the SMILES notation for (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol?
The canonical SMILES for (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol is C=C/C(O)=C(O)\C=C(C)\C=C\C1=CC(OCC=C(C)C)CC(OC)=C1.
What is the InChIKey of (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol?
The InChIKey is UQQHUCCGUHQABW-KBCLRQFZSA-N. The full InChI is InChI=1S/C21H28O4/c1-6-20(22)21(23)11-16(4)7-8-17-12-18(24-5)14-19(13-17)25-10-9-15(2)3/h6-9,11-13,19,22-23H,1,10,14H2,2-5H3/b8-7+,16-11+,21-20-.
What are the key properties of (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol?
(3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol has a molecular weight of 344.45 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E)-8-[5-methoxy-3-(3-methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]-6-methylocta-1,3,5,7-tetraene-3,4-diol is sourced from PubChem (CID 89179955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).