ethane-1,2-diol;pentanedial

C7H14O4 — CID 18629535

IUPACethane-1,2-diol;pentanedial
SMILESO=CCCCC=O.OCCO
InChIInChI=1S/C5H8O2.C2H6O2/c6-4-2-1-3-5-7;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2
InChIKeyFZOYTUIHJYCZFZ-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.47
Rot. Bonds5

About ethane-1,2-diol;pentanedial

ethane-1,2-diol;pentanedial (PubChem CID 18629535) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is ethane-1,2-diol;pentanedial.

Molecular Properties

Compound Nameethane-1,2-diol;pentanedial
PubChem CID18629535
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Nameethane-1,2-diol;pentanedial
SMILESO=CCCCC=O.OCCO
InChIInChI=1S/C5H8O2.C2H6O2/c6-4-2-1-3-5-7;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2
InChIKeyFZOYTUIHJYCZFZ-UHFFFAOYSA-N
XLogP-0.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;pentanedial?
The IUPAC name of ethane-1,2-diol;pentanedial (CID 18629535) is ethane-1,2-diol;pentanedial.
What is the SMILES notation for ethane-1,2-diol;pentanedial?
The canonical SMILES for ethane-1,2-diol;pentanedial is O=CCCCC=O.OCCO.
What is the InChIKey of ethane-1,2-diol;pentanedial?
The InChIKey is FZOYTUIHJYCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H6O2/c6-4-2-1-3-5-7;3-1-2-4/h4-5H,1-3H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;pentanedial?
ethane-1,2-diol;pentanedial has a molecular weight of 162.18 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;pentanedial is sourced from PubChem (CID 18629535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).