(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
CID 177209416
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
(Z)-but-2-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87871261
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
2-[[2,6-bis(but-2-enyl)phenoxy]methyl]oxirane
CID 151780237
[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
CID 166921870
4-(oxiran-2-ylmethoxy)but-2-en-1-ol
CID 91168498
2-[(2-methoxy-3-prop-1-enylphenoxy)methyl]oxirane
CID 56607199
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700

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).