ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal

C15H28O4 — CID 144871553

IUPACethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal
SMILESCC.CCCC1C(C(C=O)CO)CCC12OCCO2
InChIInChI=1S/C13H22O4.C2H6/c1-2-3-12-11(10(8-14)9-15)4-5-13(12)16-6-7-17-13;1-2/h8,10-12,15H,2-7,9H2,1H3;1-2H3
InChIKeySJRMEXUWNRBFPH-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.39
Rot. Bonds5

About ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal

ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal (PubChem CID 144871553) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal.

Molecular Properties

Compound Nameethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal
PubChem CID144871553
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nameethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal
SMILESCC.CCCC1C(C(C=O)CO)CCC12OCCO2
InChIInChI=1S/C13H22O4.C2H6/c1-2-3-12-11(10(8-14)9-15)4-5-13(12)16-6-7-17-13;1-2/h8,10-12,15H,2-7,9H2,1H3;1-2H3
InChIKeySJRMEXUWNRBFPH-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal?
The IUPAC name of ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal (CID 144871553) is ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal.
What is the SMILES notation for ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal?
The canonical SMILES for ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal is CC.CCCC1C(C(C=O)CO)CCC12OCCO2.
What is the InChIKey of ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal?
The InChIKey is SJRMEXUWNRBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C2H6/c1-2-3-12-11(10(8-14)9-15)4-5-13(12)16-6-7-17-13;1-2/h8,10-12,15H,2-7,9H2,1H3;1-2H3.
What are the key properties of ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal?
ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal has a molecular weight of 272.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal is sourced from PubChem (CID 144871553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).