6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

C9H14O3 — CID 141037882

IUPAC6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCCOC1(CO)C=CC=CC1O
InChIInChI=1S/C9H14O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8,10-11H,2,7H2,1H3
InChIKeyTUAUDVFZYUJHCC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.24
Rot. Bonds3

About 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 141037882) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
PubChem CID141037882
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCCOC1(CO)C=CC=CC1O
InChIInChI=1S/C9H14O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8,10-11H,2,7H2,1H3
InChIKeyTUAUDVFZYUJHCC-UHFFFAOYSA-N
XLogP0.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (CID 141037882) is 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is CCOC1(CO)C=CC=CC1O.
What is the InChIKey of 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is TUAUDVFZYUJHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8,10-11H,2,7H2,1H3.
What are the key properties of 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 170.21 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141037882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).