2-[2-(3-oxopropyl)octoxy]benzaldehyde

C18H26O3 — CID 57292995

IUPAC2-[2-(3-oxopropyl)octoxy]benzaldehyde
SMILESCCCCCCC(CCC=O)COc1ccccc1C=O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-9-16(10-8-13-19)15-21-18-12-7-6-11-17(18)14-20/h6-7,11-14,16H,2-5,8-10,15H2,1H3
InChIKeyZHFQNMYQPCIDOR-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.44
Rot. Bonds12

About 2-[2-(3-oxopropyl)octoxy]benzaldehyde

2-[2-(3-oxopropyl)octoxy]benzaldehyde (PubChem CID 57292995) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-[2-(3-oxopropyl)octoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-(3-oxopropyl)octoxy]benzaldehyde
PubChem CID57292995
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-[2-(3-oxopropyl)octoxy]benzaldehyde
SMILESCCCCCCC(CCC=O)COc1ccccc1C=O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-9-16(10-8-13-19)15-21-18-12-7-6-11-17(18)14-20/h6-7,11-14,16H,2-5,8-10,15H2,1H3
InChIKeyZHFQNMYQPCIDOR-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-oxopropyl)octoxy]benzaldehyde 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

2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
1-(2-hexyldecoxy)-2-propylbenzene
CID 70821516
3-(2-butyloctoxy)thiophene-2-carbaldehyde
CID 86706806
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
2-(propan-2-ylsulfanylmethoxy)benzaldehyde
CID 174757080
1-ethenyl-2-heptadecoxybenzene
CID 139672731
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
2-(3-amino-2-hydroxypropoxy)benzaldehyde
CID 88848281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxopropyl)octoxy]benzaldehyde?
The IUPAC name of 2-[2-(3-oxopropyl)octoxy]benzaldehyde (CID 57292995) is 2-[2-(3-oxopropyl)octoxy]benzaldehyde.
What is the SMILES notation for 2-[2-(3-oxopropyl)octoxy]benzaldehyde?
The canonical SMILES for 2-[2-(3-oxopropyl)octoxy]benzaldehyde is CCCCCCC(CCC=O)COc1ccccc1C=O.
What is the InChIKey of 2-[2-(3-oxopropyl)octoxy]benzaldehyde?
The InChIKey is ZHFQNMYQPCIDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-9-16(10-8-13-19)15-21-18-12-7-6-11-17(18)14-20/h6-7,11-14,16H,2-5,8-10,15H2,1H3.
What are the key properties of 2-[2-(3-oxopropyl)octoxy]benzaldehyde?
2-[2-(3-oxopropyl)octoxy]benzaldehyde has a molecular weight of 290.40 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxopropyl)octoxy]benzaldehyde is sourced from PubChem (CID 57292995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).