3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde

C14H22O4 — CID 89218213

IUPAC3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCC(CC)OC1C(OC)=CC(C=O)=CC1OC
InChIInChI=1S/C14H22O4/c1-5-11(6-2)18-14-12(16-3)7-10(9-15)8-13(14)17-4/h7-9,11-12,14H,5-6H2,1-4H3
InChIKeyAORIXTBXOZVBHI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.24
Rot. Bonds7

About 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde

3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 89218213) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID89218213
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCC(CC)OC1C(OC)=CC(C=O)=CC1OC
InChIInChI=1S/C14H22O4/c1-5-11(6-2)18-14-12(16-3)7-10(9-15)8-13(14)17-4/h7-9,11-12,14H,5-6H2,1-4H3
InChIKeyAORIXTBXOZVBHI-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde (CID 89218213) is 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde is CCC(CC)OC1C(OC)=CC(C=O)=CC1OC.
What is the InChIKey of 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is AORIXTBXOZVBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-11(6-2)18-14-12(16-3)7-10(9-15)8-13(14)17-4/h7-9,11-12,14H,5-6H2,1-4H3.
What are the key properties of 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde?
3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 254.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 89218213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).