4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine

C11H20O2 — CID 123296459

IUPAC4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine
SMILESCC(C)OC1COCCC=CC1C
InChIInChI=1S/C11H20O2/c1-9(2)13-11-8-12-7-5-4-6-10(11)3/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyLJWPFECDSSWOMD-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.39
Rot. Bonds2

About 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine

4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 123296459) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID123296459
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine
SMILESCC(C)OC1COCCC=CC1C
InChIInChI=1S/C11H20O2/c1-9(2)13-11-8-12-7-5-4-6-10(11)3/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyLJWPFECDSSWOMD-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.39
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 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine (CID 123296459) is 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine is CC(C)OC1COCCC=CC1C.
What is the InChIKey of 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is LJWPFECDSSWOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)13-11-8-12-7-5-4-6-10(11)3/h4,6,9-11H,5,7-8H2,1-3H3.
What are the key properties of 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine?
4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 184.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yloxy-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 123296459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).