(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one

C9H14O3 — CID 131983560

IUPAC(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one
SMILESCCCC1CC/C(=C\O)C(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-8-5-4-7(6-10)9(11)12-8/h6,8,10H,2-5H2,1H3/b7-6+
InChIKeyYXHHHPHRHFKMTR-VOTSOKGWSA-N
MW170.21 g/mol
LogP1.93
Rot. Bonds2

About (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one

(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one (PubChem CID 131983560) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one
PubChem CID131983560
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one
SMILESCCCC1CC/C(=C\O)C(=O)O1
InChIInChI=1S/C9H14O3/c1-2-3-8-5-4-7(6-10)9(11)12-8/h6,8,10H,2-5H2,1H3/b7-6+
InChIKeyYXHHHPHRHFKMTR-VOTSOKGWSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one?
The IUPAC name of (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one (CID 131983560) is (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one is CCCC1CC/C(=C\O)C(=O)O1.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one?
The InChIKey is YXHHHPHRHFKMTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-8-5-4-7(6-10)9(11)12-8/h6,8,10H,2-5H2,1H3/b7-6+.
What are the key properties of (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one?
(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)-6-propyloxan-2-one is sourced from PubChem (CID 131983560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).