(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol

C14H20O5 — CID 177209419

IUPAC(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESCOC1=CC(/C=C/CO)CC(OC)=C1OCC1CO1
InChIInChI=1S/C14H20O5/c1-16-12-6-10(4-3-5-15)7-13(17-2)14(12)19-9-11-8-18-11/h3-4,6,10-11,15H,5,7-9H2,1-2H3/b4-3+
InChIKeyUPWRVFWZJKWMCZ-ONEGZZNKSA-N
MW268.31 g/mol
LogP1.36
Rot. Bonds7

About (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol

(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (PubChem CID 177209419) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
PubChem CID177209419
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESCOC1=CC(/C=C/CO)CC(OC)=C1OCC1CO1
InChIInChI=1S/C14H20O5/c1-16-12-6-10(4-3-5-15)7-13(17-2)14(12)19-9-11-8-18-11/h3-4,6,10-11,15H,5,7-9H2,1-2H3/b4-3+
InChIKeyUPWRVFWZJKWMCZ-ONEGZZNKSA-N
XLogP1.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (CID 177209419) is (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is COC1=CC(/C=C/CO)CC(OC)=C1OCC1CO1.
What is the InChIKey of (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The InChIKey is UPWRVFWZJKWMCZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20O5/c1-16-12-6-10(4-3-5-15)7-13(17-2)14(12)19-9-11-8-18-11/h3-4,6,10-11,15H,5,7-9H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol has a molecular weight of 268.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 177209419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).