(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one

C9H14O3 — CID 124707910

IUPAC(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1CCC/C=C\C[C@@H](CO)O1
InChIInChI=1S/C9H14O3/c10-7-8-5-3-1-2-4-6-9(11)12-8/h1,3,8,10H,2,4-7H2/b3-1-/t8-/m0/s1
InChIKeyVPYUIGAQJZHEPW-CJKINAQCSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 124707910) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID124707910
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1CCC/C=C\C[C@@H](CO)O1
InChIInChI=1S/C9H14O3/c10-7-8-5-3-1-2-4-6-9(11)12-8/h1,3,8,10H,2,4-7H2/b3-1-/t8-/m0/s1
InChIKeyVPYUIGAQJZHEPW-CJKINAQCSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 124707910) is (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one is O=C1CCC/C=C\C[C@@H](CO)O1.
What is the InChIKey of (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is VPYUIGAQJZHEPW-CJKINAQCSA-N. The full InChI is InChI=1S/C9H14O3/c10-7-8-5-3-1-2-4-6-9(11)12-8/h1,3,8,10H,2,4-7H2/b3-1-/t8-/m0/s1.
What are the key properties of (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 124707910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).