2-pentoxypropanedial

C8H14O3 — CID 174785109

IUPAC2-pentoxypropanedial
SMILESCCCCCOC(C=O)C=O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-11-8(6-9)7-10/h6-8H,2-5H2,1H3
InChIKeyMDHDEKNTRSMPLW-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.96
Rot. Bonds7

About 2-pentoxypropanedial

2-pentoxypropanedial (PubChem CID 174785109) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-pentoxypropanedial.

Molecular Properties

Compound Name2-pentoxypropanedial
PubChem CID174785109
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-pentoxypropanedial
SMILESCCCCCOC(C=O)C=O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-11-8(6-9)7-10/h6-8H,2-5H2,1H3
InChIKeyMDHDEKNTRSMPLW-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.96
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentoxypropanedial?
The IUPAC name of 2-pentoxypropanedial (CID 174785109) is 2-pentoxypropanedial.
What is the SMILES notation for 2-pentoxypropanedial?
The canonical SMILES for 2-pentoxypropanedial is CCCCCOC(C=O)C=O.
What is the InChIKey of 2-pentoxypropanedial?
The InChIKey is MDHDEKNTRSMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-4-5-11-8(6-9)7-10/h6-8H,2-5H2,1H3.
What are the key properties of 2-pentoxypropanedial?
2-pentoxypropanedial has a molecular weight of 158.20 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxypropanedial is sourced from PubChem (CID 174785109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).