4-(1-oxohexan-2-yloxy)benzaldehyde

C13H16O3 — CID 88989986

IUPAC4-(1-oxohexan-2-yloxy)benzaldehyde
SMILESCCCCC(C=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-4-13(10-15)16-12-7-5-11(9-14)6-8-12/h5-10,13H,2-4H2,1H3
InChIKeyRNEIALSENZTYJC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.64
Rot. Bonds7

About 4-(1-oxohexan-2-yloxy)benzaldehyde

4-(1-oxohexan-2-yloxy)benzaldehyde (PubChem CID 88989986) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(1-oxohexan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name4-(1-oxohexan-2-yloxy)benzaldehyde
PubChem CID88989986
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(1-oxohexan-2-yloxy)benzaldehyde
SMILESCCCCC(C=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-4-13(10-15)16-12-7-5-11(9-14)6-8-12/h5-10,13H,2-4H2,1H3
InChIKeyRNEIALSENZTYJC-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyundecanal
CID 57130450
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
CID 89196141
4-icosoxybenzaldehyde
CID 23127488
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
4-(4-butylphenoxy)benzaldehyde
CID 10824839
4-(3-butoxyprop-1-enyl)benzaldehyde
CID 54299174
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
ethanol;4-octadecoxybenzaldehyde
CID 158692714

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxohexan-2-yloxy)benzaldehyde?
The IUPAC name of 4-(1-oxohexan-2-yloxy)benzaldehyde (CID 88989986) is 4-(1-oxohexan-2-yloxy)benzaldehyde.
What is the SMILES notation for 4-(1-oxohexan-2-yloxy)benzaldehyde?
The canonical SMILES for 4-(1-oxohexan-2-yloxy)benzaldehyde is CCCCC(C=O)Oc1ccc(C=O)cc1.
What is the InChIKey of 4-(1-oxohexan-2-yloxy)benzaldehyde?
The InChIKey is RNEIALSENZTYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-13(10-15)16-12-7-5-11(9-14)6-8-12/h5-10,13H,2-4H2,1H3.
What are the key properties of 4-(1-oxohexan-2-yloxy)benzaldehyde?
4-(1-oxohexan-2-yloxy)benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxohexan-2-yloxy)benzaldehyde is sourced from PubChem (CID 88989986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).