2-[(2S)-octan-2-yl]oxybenzaldehyde

C15H22O2 — CID 36690507

IUPAC2-[(2S)-octan-2-yl]oxybenzaldehyde
SMILESCCCCCC[C@H](C)Oc1ccccc1C=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-9-13(2)17-15-11-8-7-10-14(15)12-16/h7-8,10-13H,3-6,9H2,1-2H3/t13-/m0/s1
InChIKeyUKFLFKORKJLMNO-ZDUSSCGKSA-N
MW234.34 g/mol
LogP4.24
Rot. Bonds8

About 2-[(2S)-octan-2-yl]oxybenzaldehyde

2-[(2S)-octan-2-yl]oxybenzaldehyde (PubChem CID 36690507) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(2S)-octan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name2-[(2S)-octan-2-yl]oxybenzaldehyde
PubChem CID36690507
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(2S)-octan-2-yl]oxybenzaldehyde
SMILESCCCCCC[C@H](C)Oc1ccccc1C=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-9-13(2)17-15-11-8-7-10-14(15)12-16/h7-8,10-13H,3-6,9H2,1-2H3/t13-/m0/s1
InChIKeyUKFLFKORKJLMNO-ZDUSSCGKSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.24
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

1-ethenyl-2-nonan-2-yloxybenzene
CID 142728019
1-ethenyl-2-heptan-2-yloxybenzene
CID 142728020
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
2-[2-(3-oxopropyl)octoxy]benzaldehyde
CID 57292995
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-octan-2-yl]oxybenzaldehyde?
The IUPAC name of 2-[(2S)-octan-2-yl]oxybenzaldehyde (CID 36690507) is 2-[(2S)-octan-2-yl]oxybenzaldehyde.
What is the SMILES notation for 2-[(2S)-octan-2-yl]oxybenzaldehyde?
The canonical SMILES for 2-[(2S)-octan-2-yl]oxybenzaldehyde is CCCCCC[C@H](C)Oc1ccccc1C=O.
What is the InChIKey of 2-[(2S)-octan-2-yl]oxybenzaldehyde?
The InChIKey is UKFLFKORKJLMNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-5-6-9-13(2)17-15-11-8-7-10-14(15)12-16/h7-8,10-13H,3-6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-octan-2-yl]oxybenzaldehyde?
2-[(2S)-octan-2-yl]oxybenzaldehyde has a molecular weight of 234.34 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-octan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 36690507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).