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

C12H16O3 — CID 177209416

IUPAC(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESOC/C=C/C1C=CC(OCC2CO2)=CC1
InChIInChI=1S/C12H16O3/c13-7-1-2-10-3-5-11(6-4-10)14-8-12-9-15-12/h1-3,5-6,10,12-13H,4,7-9H2/b2-1+
InChIKeyIPBLDDNUWNRNEP-OWOJBTEDSA-N
MW208.26 g/mol
LogP1.41
Rot. Bonds5

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

(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (PubChem CID 177209416) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
PubChem CID177209416
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESOC/C=C/C1C=CC(OCC2CO2)=CC1
InChIInChI=1S/C12H16O3/c13-7-1-2-10-3-5-11(6-4-10)14-8-12-9-15-12/h1-3,5-6,10,12-13H,4,7-9H2/b2-1+
InChIKeyIPBLDDNUWNRNEP-OWOJBTEDSA-N
XLogP1.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
CID 177209419
(Z)-but-2-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87871261
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
4-(oxiran-2-ylmethoxy)but-2-en-1-ol
CID 91168498
2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane
CID 130280449
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 173499867
2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid
CID 67135914
2-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]oxyethanol
CID 173470509
CID 23069443
CID 23069443
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (CID 177209416) is (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is OC/C=C/C1C=CC(OCC2CO2)=CC1.
What is the InChIKey of (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The InChIKey is IPBLDDNUWNRNEP-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H16O3/c13-7-1-2-10-3-5-11(6-4-10)14-8-12-9-15-12/h1-3,5-6,10,12-13H,4,7-9H2/b2-1+.
What are the key properties of (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
(E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol has a molecular weight of 208.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 177209416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).