3-heptoxy-2-oxopropanal

C10H18O3 — CID 57156554

IUPAC3-heptoxy-2-oxopropanal
SMILESCCCCCCCOCC(=O)C=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h8H,2-7,9H2,1H3
InChIKeyLZOFYOKNSIOZIL-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.74
Rot. Bonds9

About 3-heptoxy-2-oxopropanal

3-heptoxy-2-oxopropanal (PubChem CID 57156554) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-heptoxy-2-oxopropanal.

Molecular Properties

Compound Name3-heptoxy-2-oxopropanal
PubChem CID57156554
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-heptoxy-2-oxopropanal
SMILESCCCCCCCOCC(=O)C=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h8H,2-7,9H2,1H3
InChIKeyLZOFYOKNSIOZIL-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.74
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-2-oxopropanal?
The IUPAC name of 3-heptoxy-2-oxopropanal (CID 57156554) is 3-heptoxy-2-oxopropanal.
What is the SMILES notation for 3-heptoxy-2-oxopropanal?
The canonical SMILES for 3-heptoxy-2-oxopropanal is CCCCCCCOCC(=O)C=O.
What is the InChIKey of 3-heptoxy-2-oxopropanal?
The InChIKey is LZOFYOKNSIOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h8H,2-7,9H2,1H3.
What are the key properties of 3-heptoxy-2-oxopropanal?
3-heptoxy-2-oxopropanal has a molecular weight of 186.25 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-2-oxopropanal is sourced from PubChem (CID 57156554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).