2-(5-pentyloxan-2-yl)acetaldehyde

C12H22O2 — CID 145301364

IUPAC2-(5-pentyloxan-2-yl)acetaldehyde
SMILESCCCCCC1CCC(CC=O)OC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-6-7-12(8-9-13)14-10-11/h9,11-12H,2-8,10H2,1H3
InChIKeyCWMKJGXHIZQAEK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds6

About 2-(5-pentyloxan-2-yl)acetaldehyde

2-(5-pentyloxan-2-yl)acetaldehyde (PubChem CID 145301364) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(5-pentyloxan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-pentyloxan-2-yl)acetaldehyde
PubChem CID145301364
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(5-pentyloxan-2-yl)acetaldehyde
SMILESCCCCCC1CCC(CC=O)OC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-6-7-12(8-9-13)14-10-11/h9,11-12H,2-8,10H2,1H3
InChIKeyCWMKJGXHIZQAEK-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
3,7-Dimethyl-7-ethoxyoctanal
CID 160707
2-(Propan-2-yl)oxane-4-carbaldehyde
CID 12359837
3-(2-Methylpropyl)oxan-4-one
CID 83479899
2-Methyl-2-(oxan-2-yl)propanal
CID 84716620
2-(Oxan-2-yl)cyclohexan-1-one
CID 10655030
1-(Oxan-2-yl)cyclobutane-1-carbaldehyde
CID 134690868
1-(Oxan-2-yl)cyclopropane-1-carbaldehyde
CID 137949910
2-[(2R,6S)-6-methyloxan-2-yl]acetaldehyde
CID 14157801
3,3-Dimethyl-1-(oxan-2-yl)butan-2-one
CID 12955156
7-[(2R,3S)-2-octyloxan-3-yl]heptanal
CID 53760069
2-(1,1,1-Trifluoro-4-methylpentan-2-yl)oxan-4-one
CID 123421370

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentyloxan-2-yl)acetaldehyde?
The IUPAC name of 2-(5-pentyloxan-2-yl)acetaldehyde (CID 145301364) is 2-(5-pentyloxan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(5-pentyloxan-2-yl)acetaldehyde?
The canonical SMILES for 2-(5-pentyloxan-2-yl)acetaldehyde is CCCCCC1CCC(CC=O)OC1.
What is the InChIKey of 2-(5-pentyloxan-2-yl)acetaldehyde?
The InChIKey is CWMKJGXHIZQAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-11-6-7-12(8-9-13)14-10-11/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 2-(5-pentyloxan-2-yl)acetaldehyde?
2-(5-pentyloxan-2-yl)acetaldehyde 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 2-(5-pentyloxan-2-yl)acetaldehyde is sourced from PubChem (CID 145301364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).