3-heptoxypropanal

C10H20O2 — CID 59708059

IUPAC3-heptoxypropanal
SMILESCCCCCCCOCCC=O
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-9-12-10-7-8-11/h8H,2-7,9-10H2,1H3
InChIKeyJMNMXJQPIRJWGS-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds9

About 3-heptoxypropanal

3-heptoxypropanal (PubChem CID 59708059) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-heptoxypropanal.

Molecular Properties

Compound Name3-heptoxypropanal
PubChem CID59708059
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-heptoxypropanal
SMILESCCCCCCCOCCC=O
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-9-12-10-7-8-11/h8H,2-7,9-10H2,1H3
InChIKeyJMNMXJQPIRJWGS-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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 3-heptoxypropanal 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-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 118348553
ruthenium;tridecanal
CID 175429355
16-(16-oxohexadecoxy)hexadecanal
CID 87509641

Frequently Asked Questions

What is the IUPAC name of 3-heptoxypropanal?
The IUPAC name of 3-heptoxypropanal (CID 59708059) is 3-heptoxypropanal.
What is the SMILES notation for 3-heptoxypropanal?
The canonical SMILES for 3-heptoxypropanal is CCCCCCCOCCC=O.
What is the InChIKey of 3-heptoxypropanal?
The InChIKey is JMNMXJQPIRJWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-2-3-4-5-6-9-12-10-7-8-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 3-heptoxypropanal?
3-heptoxypropanal has a molecular weight of 172.27 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxypropanal is sourced from PubChem (CID 59708059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).