prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one

C10H16O2 — CID 163918498

IUPACprop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one
SMILESC=CC.O=C1CC/C=C\CCO1
InChIInChI=1S/C7H10O2.C3H6/c8-7-5-3-1-2-4-6-9-7;1-3-2/h1-2H,3-6H2;3H,1H2,2H3/b2-1-;
InChIKeyQYJLGNAMCOFUED-ODZAUARKSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds

About prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one

prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one (PubChem CID 163918498) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Nameprop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one
PubChem CID163918498
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameprop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one
SMILESC=CC.O=C1CC/C=C\CCO1
InChIInChI=1S/C7H10O2.C3H6/c8-7-5-3-1-2-4-6-9-7;1-3-2/h1-2H,3-6H2;3H,1H2,2H3/b2-1-;
InChIKeyQYJLGNAMCOFUED-ODZAUARKSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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 prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one?
The IUPAC name of prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one (CID 163918498) is prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one is C=CC.O=C1CC/C=C\CCO1.
What is the InChIKey of prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one?
The InChIKey is QYJLGNAMCOFUED-ODZAUARKSA-N. The full InChI is InChI=1S/C7H10O2.C3H6/c8-7-5-3-1-2-4-6-9-7;1-3-2/h1-2H,3-6H2;3H,1H2,2H3/b2-1-;.
What are the key properties of prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one?
prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one has a molecular weight of 168.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;(4Z)-2,3,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 163918498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).