2-propoxyheptanal

C10H20O2 — CID 151713854

IUPAC2-propoxyheptanal
SMILESCCCCCC(C=O)OCCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-10(9-11)12-8-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRHCUKNRBLKPJBO-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds8

About 2-propoxyheptanal

2-propoxyheptanal (PubChem CID 151713854) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-propoxyheptanal.

Molecular Properties

Compound Name2-propoxyheptanal
PubChem CID151713854
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-propoxyheptanal
SMILESCCCCCC(C=O)OCCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-10(9-11)12-8-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRHCUKNRBLKPJBO-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
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 2-propoxyheptanal 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

3-Heptyloxirane-2-carbaldehyde
CID 55253565
2,3-Epoxyheptanal
CID 18606879
1-Ethoxy-2-heptanone
CID 39913
2,3-Epoxydecanal
CID 71587390
3-Butyloxirane-2-carbaldehyde
CID 19876973
3-Methoxytridecan-2-one
CID 12433233
1-Oxoheptan-2-yl acetate
CID 13095249
Acetoxy decanal
CID 12848324
3-Octyloxirane-2-carbaldehyde
CID 13722913
1-Formylmethyl heptanoate
CID 54512140
Acetyloxynonanal
CID 76044630
Acetoxyoctanal
CID 85751669

Frequently Asked Questions

What is the IUPAC name of 2-propoxyheptanal?
The IUPAC name of 2-propoxyheptanal (CID 151713854) is 2-propoxyheptanal.
What is the SMILES notation for 2-propoxyheptanal?
The canonical SMILES for 2-propoxyheptanal is CCCCCC(C=O)OCCC.
What is the InChIKey of 2-propoxyheptanal?
The InChIKey is RHCUKNRBLKPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-7-10(9-11)12-8-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-propoxyheptanal?
2-propoxyheptanal has a molecular weight of 172.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyheptanal is sourced from PubChem (CID 151713854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).