4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde

C10H14O4 — CID 154016713

IUPAC4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(OC)OC
InChIInChI=1S/C10H14O4/c1-12-9-5-4-8(7-11)6-10(9,13-2)14-3/h4-5,7H,6H2,1-3H3
InChIKeyDLSFVZWLLQFUGH-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds4

About 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde

4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 154016713) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID154016713
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(OC)OC
InChIInChI=1S/C10H14O4/c1-12-9-5-4-8(7-11)6-10(9,13-2)14-3/h4-5,7H,6H2,1-3H3
InChIKeyDLSFVZWLLQFUGH-UHFFFAOYSA-N
XLogP1.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 154016713) is 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC=C(C=O)CC1(OC)OC.
What is the InChIKey of 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is DLSFVZWLLQFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-9-5-4-8(7-11)6-10(9,13-2)14-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde?
4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 154016713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).