4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde

C11H18O5 — CID 88896393

IUPAC4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde
SMILESCOC1CC(CO)C(C=O)C(OC)C1C=O
InChIInChI=1S/C11H18O5/c1-15-10-3-7(4-12)8(5-13)11(16-2)9(10)6-14/h5-12H,3-4H2,1-2H3
InChIKeyYARUASYAPNOMLJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.34
Rot. Bonds5

About 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde

4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde (PubChem CID 88896393) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde
PubChem CID88896393
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde
SMILESCOC1CC(CO)C(C=O)C(OC)C1C=O
InChIInChI=1S/C11H18O5/c1-15-10-3-7(4-12)8(5-13)11(16-2)9(10)6-14/h5-12H,3-4H2,1-2H3
InChIKeyYARUASYAPNOMLJ-UHFFFAOYSA-N
XLogP-0.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde?
The IUPAC name of 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde (CID 88896393) is 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde?
The canonical SMILES for 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde is COC1CC(CO)C(C=O)C(OC)C1C=O.
What is the InChIKey of 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde?
The InChIKey is YARUASYAPNOMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-15-10-3-7(4-12)8(5-13)11(16-2)9(10)6-14/h5-12H,3-4H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde?
4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde has a molecular weight of 230.26 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde is sourced from PubChem (CID 88896393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).