ethane-1,2-diol;pentanal

C7H16O3 — CID 87390280

IUPACethane-1,2-diol;pentanal
SMILESCCCCC=O.OCCO
InChIInChI=1S/C5H10O.C2H6O2/c1-2-3-4-5-6;3-1-2-4/h5H,2-4H2,1H3;3-4H,1-2H2
InChIKeyZDKVZJFEPAXZPL-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.35
Rot. Bonds4

About ethane-1,2-diol;pentanal

ethane-1,2-diol;pentanal (PubChem CID 87390280) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is ethane-1,2-diol;pentanal.

Molecular Properties

Compound Nameethane-1,2-diol;pentanal
PubChem CID87390280
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Nameethane-1,2-diol;pentanal
SMILESCCCCC=O.OCCO
InChIInChI=1S/C5H10O.C2H6O2/c1-2-3-4-5-6;3-1-2-4/h5H,2-4H2,1H3;3-4H,1-2H2
InChIKeyZDKVZJFEPAXZPL-UHFFFAOYSA-N
XLogP0.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.35
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 87390438
neodymium;pentanal
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CID 175325753
decanal;decane
CID 157361056
hexanal;titanium
CID 87066655
(E)-octadec-13-enal
CID 5367670
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CID 157364967
azane;octadecanal
CID 87079794
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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;pentanal?
The IUPAC name of ethane-1,2-diol;pentanal (CID 87390280) is ethane-1,2-diol;pentanal.
What is the SMILES notation for ethane-1,2-diol;pentanal?
The canonical SMILES for ethane-1,2-diol;pentanal is CCCCC=O.OCCO.
What is the InChIKey of ethane-1,2-diol;pentanal?
The InChIKey is ZDKVZJFEPAXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C2H6O2/c1-2-3-4-5-6;3-1-2-4/h5H,2-4H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;pentanal?
ethane-1,2-diol;pentanal has a molecular weight of 148.20 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;pentanal is sourced from PubChem (CID 87390280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).