4-(4-acetylcyclohex-3-en-1-yl)oxybutanal

C12H18O3 — CID 90136730

IUPAC4-(4-acetylcyclohex-3-en-1-yl)oxybutanal
SMILESCC(=O)C1=CCC(OCCCC=O)CC1
InChIInChI=1S/C12H18O3/c1-10(14)11-4-6-12(7-5-11)15-9-3-2-8-13/h4,8,12H,2-3,5-7,9H2,1H3
InChIKeyACEVCXCIFWITAA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.05
Rot. Bonds6

About 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal

4-(4-acetylcyclohex-3-en-1-yl)oxybutanal (PubChem CID 90136730) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal.

Molecular Properties

Compound Name4-(4-acetylcyclohex-3-en-1-yl)oxybutanal
PubChem CID90136730
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(4-acetylcyclohex-3-en-1-yl)oxybutanal
SMILESCC(=O)C1=CCC(OCCCC=O)CC1
InChIInChI=1S/C12H18O3/c1-10(14)11-4-6-12(7-5-11)15-9-3-2-8-13/h4,8,12H,2-3,5-7,9H2,1H3
InChIKeyACEVCXCIFWITAA-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Ethoxypropyl)cyclopent-2-en-1-one
CID 21026585
3-[3-(4-Methylpent-3-enyl)oxiran-2-yl]propanal
CID 85294988
3-[(E)-6-(5-methoxycyclohexen-1-yl)-3-methylhex-3-enyl]cyclohex-2-en-1-one
CID 21578152
3-[(E)-6-(5-methoxycyclohexen-1-yl)-3-methylhex-3-enyl]cyclopent-2-en-1-one
CID 21578156
5-Methoxycyclohexene-1-carbaldehyde
CID 45083393
3-(5-Methoxyheptyl)cyclohex-2-en-1-one
CID 10236123
3-(5-Ethoxyheptyl)cyclohex-2-en-1-one
CID 23505225
4-Butoxycyclohexene-1-carbaldehyde
CID 88913206
5-(4-Heptoxycyclohexen-1-yl)pent-1-en-3-one
CID 89216153
4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid
CID 90136761
5-(Cyclohexen-1-yloxy)cyclohexene-1-carbaldehyde
CID 123443959
1-(4,5-Dimethoxycyclohexen-1-yl)propan-1-one
CID 163507869

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal?
The IUPAC name of 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal (CID 90136730) is 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal.
What is the SMILES notation for 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal?
The canonical SMILES for 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal is CC(=O)C1=CCC(OCCCC=O)CC1.
What is the InChIKey of 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal?
The InChIKey is ACEVCXCIFWITAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(14)11-4-6-12(7-5-11)15-9-3-2-8-13/h4,8,12H,2-3,5-7,9H2,1H3.
What are the key properties of 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal?
4-(4-acetylcyclohex-3-en-1-yl)oxybutanal has a molecular weight of 210.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylcyclohex-3-en-1-yl)oxybutanal is sourced from PubChem (CID 90136730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).