2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal

C12H18O2 — CID 123899341

IUPAC2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal
SMILESCCC(C=O)OC(C)C1=CC=CCC1
InChIInChI=1S/C12H18O2/c1-3-12(9-13)14-10(2)11-7-5-4-6-8-11/h4-5,7,9-10,12H,3,6,8H2,1-2H3
InChIKeyQAGNFHHWRZPMGS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds5

About 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal

2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal (PubChem CID 123899341) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal.

Molecular Properties

Compound Name2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal
PubChem CID123899341
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal
SMILESCCC(C=O)OC(C)C1=CC=CCC1
InChIInChI=1S/C12H18O2/c1-3-12(9-13)14-10(2)11-7-5-4-6-8-11/h4-5,7,9-10,12H,3,6,8H2,1-2H3
InChIKeyQAGNFHHWRZPMGS-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
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

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CID 57025588
2,3,4,6-Tetrahydrochromen-6-ide-2-carbaldehyde;yttrium
CID 59118170
2-Ethoxycyclohex-3-en-1-one
CID 69082054
(E)-5-methoxy-3-methylnon-3-enal
CID 87291930
1,4-Dipentoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88337669
(2S)-2-(5,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanal
CID 88943927
3-[(4S)-4-heptoxycyclohexa-1,5-dien-1-yl]propanal
CID 89216155
5-(1-Methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 91543218
2-(3-Methylhexa-3,5-dien-2-yloxy)butanal
CID 123755669
5-Methoxy-3-methylnon-3-enal
CID 123839970
(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal
CID 131969420
1-(1-Hexan-3-yloxycyclohexa-2,4-dien-1-yl)ethanone
CID 140325079

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal?
The IUPAC name of 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal (CID 123899341) is 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal.
What is the SMILES notation for 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal?
The canonical SMILES for 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal is CCC(C=O)OC(C)C1=CC=CCC1.
What is the InChIKey of 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal?
The InChIKey is QAGNFHHWRZPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-12(9-13)14-10(2)11-7-5-4-6-8-11/h4-5,7,9-10,12H,3,6,8H2,1-2H3.
What are the key properties of 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal?
2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal has a molecular weight of 194.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexa-1,3-dien-1-ylethoxy)butanal is sourced from PubChem (CID 123899341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).