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

C8H12O2 — CID 101003541

IUPAC(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one
SMILESC/C1=C/CC(=O)OCCC1
InChIInChI=1S/C8H12O2/c1-7-3-2-6-10-8(9)5-4-7/h4H,2-3,5-6H2,1H3/b7-4-
InChIKeyFONXFTMLNZCKAG-DAXSKMNVSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds

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

(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one (PubChem CID 101003541) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one
PubChem CID101003541
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one
SMILESC/C1=C/CC(=O)OCCC1
InChIInChI=1S/C8H12O2/c1-7-3-2-6-10-8(9)5-4-7/h4H,2-3,5-6H2,1H3/b7-4-
InChIKeyFONXFTMLNZCKAG-DAXSKMNVSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one?
The IUPAC name of (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one (CID 101003541) is (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one?
The canonical SMILES for (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one is C/C1=C/CC(=O)OCCC1.
What is the InChIKey of (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one?
The InChIKey is FONXFTMLNZCKAG-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H12O2/c1-7-3-2-6-10-8(9)5-4-7/h4H,2-3,5-6H2,1H3/b7-4-.
What are the key properties of (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one?
(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 101003541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).