4-[(2S)-octan-2-yl]oxybenzaldehyde

C15H22O2 — CID 29003502

IUPAC4-[(2S)-octan-2-yl]oxybenzaldehyde
SMILESCCCCCC[C@H](C)Oc1ccc(C=O)cc1
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-13(2)17-15-10-8-14(12-16)9-11-15/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyJULOIHXGPBCIOW-ZDUSSCGKSA-N
MW234.34 g/mol
LogP4.24
Rot. Bonds8

About 4-[(2S)-octan-2-yl]oxybenzaldehyde

4-[(2S)-octan-2-yl]oxybenzaldehyde (PubChem CID 29003502) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[(2S)-octan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[(2S)-octan-2-yl]oxybenzaldehyde
PubChem CID29003502
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-[(2S)-octan-2-yl]oxybenzaldehyde
SMILESCCCCCC[C@H](C)Oc1ccc(C=O)cc1
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-13(2)17-15-10-8-14(12-16)9-11-15/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyJULOIHXGPBCIOW-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'}

Analyze 4-[(2S)-octan-2-yl]oxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
3-methyl-4-octan-2-yloxybenzaldehyde
CID 79117369
decan-2-yloxybenzene
CID 12838331
4-heptan-2-yloxybenzenethiol
CID 19843806
4-(1-oxohexan-2-yloxy)benzaldehyde
CID 88989986
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
4-icosoxybenzaldehyde
CID 23127488
1-ethenyl-4-[4-[(2R)-hexan-2-yl]oxyphenyl]benzene
CID 70159395

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-octan-2-yl]oxybenzaldehyde?
The IUPAC name of 4-[(2S)-octan-2-yl]oxybenzaldehyde (CID 29003502) is 4-[(2S)-octan-2-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[(2S)-octan-2-yl]oxybenzaldehyde?
The canonical SMILES for 4-[(2S)-octan-2-yl]oxybenzaldehyde is CCCCCC[C@H](C)Oc1ccc(C=O)cc1.
What is the InChIKey of 4-[(2S)-octan-2-yl]oxybenzaldehyde?
The InChIKey is JULOIHXGPBCIOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-5-6-7-13(2)17-15-10-8-14(12-16)9-11-15/h8-13H,3-7H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-octan-2-yl]oxybenzaldehyde?
4-[(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 4-[(2S)-octan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 29003502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).