4-cyclohexyl-3-ethoxybutanal

C12H22O2 — CID 105451746

IUPAC4-cyclohexyl-3-ethoxybutanal
SMILESCCOC(CC=O)CC1CCCCC1
InChIInChI=1S/C12H22O2/c1-2-14-12(8-9-13)10-11-6-4-3-5-7-11/h9,11-12H,2-8,10H2,1H3
InChIKeyKEKYMQJYTKQUOS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds6

About 4-cyclohexyl-3-ethoxybutanal

4-cyclohexyl-3-ethoxybutanal (PubChem CID 105451746) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-cyclohexyl-3-ethoxybutanal.

Molecular Properties

Compound Name4-cyclohexyl-3-ethoxybutanal
PubChem CID105451746
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-cyclohexyl-3-ethoxybutanal
SMILESCCOC(CC=O)CC1CCCCC1
InChIInChI=1S/C12H22O2/c1-2-14-12(8-9-13)10-11-6-4-3-5-7-11/h9,11-12H,2-8,10H2,1H3
InChIKeyKEKYMQJYTKQUOS-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
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

4-cyclopentyl-3-ethoxybutanal
CID 105441319
2-ethoxypropylcyclohexane
CID 57126788
N-(cyclohexylmethyl)-3,3-diethoxypropan-1-amine
CID 81094480
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
[(1S)-1-ethoxyethyl]cyclohexane
CID 59678198
2-cyclohexylpropanal;1,1-diethoxyethane;ethene
CID 88595952
(1-cyclohexyl-3-cyclopentyl-1-ethoxypropan-2-yl)hydrazine
CID 105278814
1-cyclohexyl-3-ethoxy-N-ethylpentan-2-amine
CID 116717017
N-(cyclopentylmethyl)-3,3-diethoxypropan-1-amine
CID 81094479
(1-cyclohexyl-3-ethoxyhexan-2-yl)hydrazine
CID 105271338
1,1-diethoxypropan-2-ylcyclohexane
CID 14745336
5-cyclohexyl-4-methoxypentan-2-one;methane
CID 158323784

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-ethoxybutanal?
The IUPAC name of 4-cyclohexyl-3-ethoxybutanal (CID 105451746) is 4-cyclohexyl-3-ethoxybutanal.
What is the SMILES notation for 4-cyclohexyl-3-ethoxybutanal?
The canonical SMILES for 4-cyclohexyl-3-ethoxybutanal is CCOC(CC=O)CC1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-ethoxybutanal?
The InChIKey is KEKYMQJYTKQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-14-12(8-9-13)10-11-6-4-3-5-7-11/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 4-cyclohexyl-3-ethoxybutanal?
4-cyclohexyl-3-ethoxybutanal has a molecular weight of 198.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-ethoxybutanal is sourced from PubChem (CID 105451746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).