[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol

C13H20O3 — CID 23241129

IUPAC[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol
SMILESCCOC(OCC)C1=C(CO)C2C=CC1C2
InChIInChI=1S/C13H20O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-10,13-14H,3-4,7-8H2,1-2H3
InChIKeyUZSWGGLSRLIDLQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.88
Rot. Bonds6

About [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol

[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol (PubChem CID 23241129) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol.

Molecular Properties

Compound Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol
PubChem CID23241129
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol
SMILESCCOC(OCC)C1=C(CO)C2C=CC1C2
InChIInChI=1S/C13H20O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-10,13-14H,3-4,7-8H2,1-2H3
InChIKeyUZSWGGLSRLIDLQ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 71605960
4-Butyl-5-cyclohexyl-2,5-dihydrofuran-2-ol
CID 134890243
2-(3,3-Diethoxyprop-1-en-2-yl)cyclohex-3-en-1-ol
CID 134901618
4-(3,3-Diethoxyprop-1-en-2-yl)cyclopent-2-en-1-ol
CID 134981038
4-(3,3-Diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol
CID 134981319
4-(3,3-Diethoxyprop-1-en-2-yl)cyclohept-2-en-1-ol
CID 134981646
[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 162415916
3-pentyl-3,6-dihydro-2H-pyran-6-ol
CID 18783514
4-Oxatricyclo[5.2.1.02,6]deca-1(9),2(6)-dien-3-ol
CID 23046822
1-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexene
CID 70404962
Cyclohexen-1-yl-(4-methylcyclohexyl)oxymethanol
CID 70902715
[3-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 78130439

Frequently Asked Questions

What is the IUPAC name of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol?
The IUPAC name of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol (CID 23241129) is [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol.
What is the SMILES notation for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol?
The canonical SMILES for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol is CCOC(OCC)C1=C(CO)C2C=CC1C2.
What is the InChIKey of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol?
The InChIKey is UZSWGGLSRLIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-10,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol?
[3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol has a molecular weight of 224.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanol is sourced from PubChem (CID 23241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).