2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal

C14H20O2 — CID 91107633

IUPAC2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
SMILESCCOC1=CCC(CC(C=O)=C(C)C)C=C1
InChIInChI=1S/C14H20O2/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5,7-8,10,12H,4,6,9H2,1-3H3
InChIKeyKLCVNXQTTXALOG-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds5

About 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal

2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal (PubChem CID 91107633) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
PubChem CID91107633
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
SMILESCCOC1=CCC(CC(C=O)=C(C)C)C=C1
InChIInChI=1S/C14H20O2/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5,7-8,10,12H,4,6,9H2,1-3H3
InChIKeyKLCVNXQTTXALOG-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 121223692
2-(4-Methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one
CID 70294240
2-(4-Methylpent-3-enoxy)bicyclo[3.3.1]nona-1,3-dien-9-one
CID 70299003
4-Ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 87741980
4-Methoxy-1,5-di(propan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 88209269
7-Methoxy-1,10c-dihydropyrene-2-carbaldehyde
CID 88533571
4-Methoxy-1,8a-dihydronaphthalene-1-carbaldehyde
CID 88943222
2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde
CID 89228936
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-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal
CID 89416536
2-[2,6-Dimethyl-6-(4-methylpent-3-enyl)pyran-3-yl]acetaldehyde
CID 89853012
3-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one
CID 90689919

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal?
The IUPAC name of 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal (CID 91107633) is 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal is CCOC1=CCC(CC(C=O)=C(C)C)C=C1.
What is the InChIKey of 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal?
The InChIKey is KLCVNXQTTXALOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5,7-8,10,12H,4,6,9H2,1-3H3.
What are the key properties of 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal?
2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal has a molecular weight of 220.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal is sourced from PubChem (CID 91107633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).