2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde

C11H16O2 — CID 121223692

IUPAC2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCOC1=C(C)CC(C)(CC=O)C=C1
InChIInChI=1S/C11H16O2/c1-9-8-11(2,6-7-12)5-4-10(9)13-3/h4-5,7H,6,8H2,1-3H3
InChIKeyWRWNOFKPGNTZSL-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds3

About 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde

2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 121223692) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID121223692
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCOC1=C(C)CC(C)(CC=O)C=C1
InChIInChI=1S/C11H16O2/c1-9-8-11(2,6-7-12)5-4-10(9)13-3/h4-5,7H,6,8H2,1-3H3
InChIKeyWRWNOFKPGNTZSL-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 69713556
4-Methoxy-1,5-di(propan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 88209269
3-[(3E,5E,7E,9E,11E,14E,16Z,18E)-12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl]propanal
CID 89368771
2-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
CID 91107633
3-(4-Ethoxycyclohexa-2,4-dien-1-yl)propanal
CID 91547732
3-(12-Ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
CID 123406867
2-Butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde
CID 130462295
6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one
CID 146292469
(7Z)-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienal
CID 153603708
1-(4-Methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 163462426
(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal
CID 170209847
Methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate
CID 121001583

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde (CID 121223692) is 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde is COC1=C(C)CC(C)(CC=O)C=C1.
What is the InChIKey of 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is WRWNOFKPGNTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-8-11(2,6-7-12)5-4-10(9)13-3/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 121223692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).