(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

C9H12O3 — CID 130399513

IUPAC(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCO[C@@H]1C=CC=C[C@]1(C=O)OC
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-8H,1-2H3/t8-,9-/m1/s1
InChIKeyHDEPIFWGCLMLMK-RKDXNWHRSA-N
MW168.19 g/mol
LogP0.71
Rot. Bonds3

About (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 130399513) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID130399513
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCO[C@@H]1C=CC=C[C@]1(C=O)OC
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-8H,1-2H3/t8-,9-/m1/s1
InChIKeyHDEPIFWGCLMLMK-RKDXNWHRSA-N
XLogP0.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (CID 130399513) is (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is CO[C@@H]1C=CC=C[C@]1(C=O)OC.
What is the InChIKey of (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is HDEPIFWGCLMLMK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-8H,1-2H3/t8-,9-/m1/s1.
What are the key properties of (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 130399513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).