4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde

C11H14O5 — CID 77174725

IUPAC4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)=CC(OC)C1(O)C(C)=O
InChIInChI=1S/C11H14O5/c1-7(13)11(14)9(15-2)4-8(6-12)5-10(11)16-3/h4-6,9,14H,1-3H3
InChIKeyJLESQKIMSKNNJM-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.01
Rot. Bonds4

About 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde

4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 77174725) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID77174725
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)=CC(OC)C1(O)C(C)=O
InChIInChI=1S/C11H14O5/c1-7(13)11(14)9(15-2)4-8(6-12)5-10(11)16-3/h4-6,9,14H,1-3H3
InChIKeyJLESQKIMSKNNJM-UHFFFAOYSA-N
XLogP-0.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 19005279
3-hydroxy-3-(2H-pyran-2-yl)butan-2-one
CID 21537143
4-Acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 70408354
(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 130319763
4-Ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
CID 141040283
Methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate
CID 141206795
4-Acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
CID 141257176
1-(3-Acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone
CID 151739495
1-(1,3,5-Trihydroxy-6-methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 154362391
(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 159215515
(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride
CID 172839192
6-hydroxy-2,3-diisopropoxy-4-methoxy-5-methyl-6-[(1E)-1-methyl-1-propenyl]-2,4-cyclohexadien-1-one
CID 10711114

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (CID 77174725) is 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is COC1=CC(C=O)=CC(OC)C1(O)C(C)=O.
What is the InChIKey of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is JLESQKIMSKNNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(13)11(14)9(15-2)4-8(6-12)5-10(11)16-3/h4-6,9,14H,1-3H3.
What are the key properties of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 226.23 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 77174725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).