ethane-1,2-diol;heptanal

C9H20O3 — CID 87390438

IUPACethane-1,2-diol;heptanal
SMILESCCCCCCC=O.OCCO
InChIInChI=1S/C7H14O.C2H6O2/c1-2-3-4-5-6-7-8;3-1-2-4/h7H,2-6H2,1H3;3-4H,1-2H2
InChIKeyVYOPPGLIXIHJDB-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.13
Rot. Bonds6

About ethane-1,2-diol;heptanal

ethane-1,2-diol;heptanal (PubChem CID 87390438) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is ethane-1,2-diol;heptanal.

Molecular Properties

Compound Nameethane-1,2-diol;heptanal
PubChem CID87390438
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Nameethane-1,2-diol;heptanal
SMILESCCCCCCC=O.OCCO
InChIInChI=1S/C7H14O.C2H6O2/c1-2-3-4-5-6-7-8;3-1-2-4/h7H,2-6H2,1H3;3-4H,1-2H2
InChIKeyVYOPPGLIXIHJDB-UHFFFAOYSA-N
XLogP1.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87079794
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CID 173446851
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CID 163903587
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CID 87066655

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;heptanal?
The IUPAC name of ethane-1,2-diol;heptanal (CID 87390438) is ethane-1,2-diol;heptanal.
What is the SMILES notation for ethane-1,2-diol;heptanal?
The canonical SMILES for ethane-1,2-diol;heptanal is CCCCCCC=O.OCCO.
What is the InChIKey of ethane-1,2-diol;heptanal?
The InChIKey is VYOPPGLIXIHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C2H6O2/c1-2-3-4-5-6-7-8;3-1-2-4/h7H,2-6H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;heptanal?
ethane-1,2-diol;heptanal has a molecular weight of 176.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;heptanal is sourced from PubChem (CID 87390438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).