2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol

C13H20O3 — CID 89429073

IUPAC2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol
SMILESC=CCC1(OCC)C=CC=C(OCC)C1O
InChIInChI=1S/C13H20O3/c1-4-9-13(16-6-3)10-7-8-11(12(13)14)15-5-2/h4,7-8,10,12,14H,1,5-6,9H2,2-3H3
InChIKeyJXAVCXOUVCYWNH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds6

About 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol

2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol (PubChem CID 89429073) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol
PubChem CID89429073
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol
SMILESC=CCC1(OCC)C=CC=C(OCC)C1O
InChIInChI=1S/C13H20O3/c1-4-9-13(16-6-3)10-7-8-11(12(13)14)15-5-2/h4,7-8,10,12,14H,1,5-6,9H2,2-3H3
InChIKeyJXAVCXOUVCYWNH-UHFFFAOYSA-N
XLogP2.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol (CID 89429073) is 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol is C=CCC1(OCC)C=CC=C(OCC)C1O.
What is the InChIKey of 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol?
The InChIKey is JXAVCXOUVCYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-9-13(16-6-3)10-7-8-11(12(13)14)15-5-2/h4,7-8,10,12,14H,1,5-6,9H2,2-3H3.
What are the key properties of 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol?
2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol has a molecular weight of 224.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 89429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).