2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol

C9H14O3 — CID 68643427

IUPAC2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(CO)CC=CC(CO)=C1O
InChIInChI=1S/C9H14O3/c1-9(6-11)4-2-3-7(5-10)8(9)12/h2-3,10-12H,4-6H2,1H3
InChIKeyJCWOYWGLRDFVSX-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.75
Rot. Bonds2

About 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol

2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol (PubChem CID 68643427) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol
PubChem CID68643427
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(CO)CC=CC(CO)=C1O
InChIInChI=1S/C9H14O3/c1-9(6-11)4-2-3-7(5-10)8(9)12/h2-3,10-12H,4-6H2,1H3
InChIKeyJCWOYWGLRDFVSX-UHFFFAOYSA-N
XLogP0.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol (CID 68643427) is 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol is CC1(CO)CC=CC(CO)=C1O.
What is the InChIKey of 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is JCWOYWGLRDFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(6-11)4-2-3-7(5-10)8(9)12/h2-3,10-12H,4-6H2,1H3.
What are the key properties of 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol?
2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 170.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-6-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 68643427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).