(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one

C12H20O2 — CID 91748872

IUPAC(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one
SMILESCCCCC/C1=C/CCCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-5-8-11-9-6-4-7-10-12(13)14-11/h9H,2-8,10H2,1H3/b11-9-
InChIKeyKBMKBYARCSCTRK-LUAWRHEFSA-N
MW196.29 g/mol
LogP3.57
Rot. Bonds4

About (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one

(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one (PubChem CID 91748872) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one.

Molecular Properties

Compound Name(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one
PubChem CID91748872
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one
SMILESCCCCC/C1=C/CCCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-5-8-11-9-6-4-7-10-12(13)14-11/h9H,2-8,10H2,1H3/b11-9-
InChIKeyKBMKBYARCSCTRK-LUAWRHEFSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one?
The IUPAC name of (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one (CID 91748872) is (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one.
What is the SMILES notation for (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one?
The canonical SMILES for (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one is CCCCC/C1=C/CCCCC(=O)O1.
What is the InChIKey of (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one?
The InChIKey is KBMKBYARCSCTRK-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-5-8-11-9-6-4-7-10-12(13)14-11/h9H,2-8,10H2,1H3/b11-9-.
What are the key properties of (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one?
(7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-8-pentyl-3,4,5,6-tetrahydrooxocin-2-one is sourced from PubChem (CID 91748872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).