1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol

C13H14O3 — CID 57454128

IUPAC1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol
SMILESC=CC(O)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H14O3/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12,14H,1,4,6H2
InChIKeyNQECPQFKHSNZGS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.54
Rot. Bonds3

About 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol

1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol (PubChem CID 57454128) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol
PubChem CID57454128
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol
SMILESC=CC(O)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H14O3/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12,14H,1,4,6H2
InChIKeyNQECPQFKHSNZGS-UHFFFAOYSA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol with MolForge

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Related Compounds

(4Z)-4-(1-fluoroethenyl)-6-methoxyhepta-4,6-diene-1,3-diol
CID 144811893
(1R)-3-(2-methoxyethenyl)cyclohex-2-en-1-ol
CID 91034166
5h-Benzo[b]pyran-8-ol
CID 129847548
8aH-chromen-3-ol
CID 18956385
4aH-benzo[c]chromen-2-ol
CID 19352224
1,5-Dihydronaphthalene-1,5-diol
CID 19898460
4aH-benzo[c]chromen-9-ol
CID 20298306
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-ol
CID 21257311
3-Methoxy-5-methylcyclohexa-2,4-dien-1-ol
CID 23451440
(4-Methoxycyclohexa-1,5-dien-1-yl)methanol
CID 53804369
8,10-Dioxatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13-pentaen-16-ol
CID 57059570
(5R)-2,2,4-trimethyl-5,6-dihydrochromen-5-ol
CID 57113075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol (CID 57454128) is 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol is C=CC(O)C1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol?
The InChIKey is NQECPQFKHSNZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12,14H,1,4,6H2.
What are the key properties of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol?
1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol has a molecular weight of 218.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 57454128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).