4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol

C9H14O4 — CID 70626755

IUPAC4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(CO)C=CC1(O)OC
InChIInChI=1S/C9H14O4/c1-12-8-5-7(6-10)3-4-9(8,11)13-2/h3-5,8,10-11H,6H2,1-2H3
InChIKeyHQIHFZFZWBYMGI-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.18
Rot. Bonds3

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

4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol (PubChem CID 70626755) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol
PubChem CID70626755
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(CO)C=CC1(O)OC
InChIInChI=1S/C9H14O4/c1-12-8-5-7(6-10)3-4-9(8,11)13-2/h3-5,8,10-11H,6H2,1-2H3
InChIKeyHQIHFZFZWBYMGI-UHFFFAOYSA-N
XLogP-0.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol (CID 70626755) is 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol is COC1C=C(CO)C=CC1(O)OC.
What is the InChIKey of 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol?
The InChIKey is HQIHFZFZWBYMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-8-5-7(6-10)3-4-9(8,11)13-2/h3-5,8,10-11H,6H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol?
4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol has a molecular weight of 186.21 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,6-dimethoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).