4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol

C11H16O4 — CID 101416039

IUPAC4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol
SMILESCOC1=C(O)C(OC)CC(/C=C/CO)=C1
InChIInChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6,10,12-13H,5,7H2,1-2H3/b4-3+
InChIKeyXUFVAWNAYXZFTK-ONEGZZNKSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds4

About 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol

4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol (PubChem CID 101416039) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol
PubChem CID101416039
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol
SMILESCOC1=C(O)C(OC)CC(/C=C/CO)=C1
InChIInChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6,10,12-13H,5,7H2,1-2H3/b4-3+
InChIKeyXUFVAWNAYXZFTK-ONEGZZNKSA-N
XLogP1.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol (CID 101416039) is 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol is COC1=C(O)C(OC)CC(/C=C/CO)=C1.
What is the InChIKey of 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol?
The InChIKey is XUFVAWNAYXZFTK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6,10,12-13H,5,7H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol?
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol has a molecular weight of 212.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxycyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 101416039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).