3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one

C14H24O2 — CID 155292869

IUPAC3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one
SMILESCCC/C=C/C1(CCC)COC(=O)C1(C)C
InChIInChI=1S/C14H24O2/c1-5-7-8-10-14(9-6-2)11-16-12(15)13(14,3)4/h8,10H,5-7,9,11H2,1-4H3/b10-8+
InChIKeyGGUXEAKWFJJVTI-CSKARUKUSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds5

About 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one

3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one (PubChem CID 155292869) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one
PubChem CID155292869
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one
SMILESCCC/C=C/C1(CCC)COC(=O)C1(C)C
InChIInChI=1S/C14H24O2/c1-5-7-8-10-14(9-6-2)11-16-12(15)13(14,3)4/h8,10H,5-7,9,11H2,1-4H3/b10-8+
InChIKeyGGUXEAKWFJJVTI-CSKARUKUSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one?
The IUPAC name of 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one (CID 155292869) is 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one is CCC/C=C/C1(CCC)COC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one?
The InChIKey is GGUXEAKWFJJVTI-CSKARUKUSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-7-8-10-14(9-6-2)11-16-12(15)13(14,3)4/h8,10H,5-7,9,11H2,1-4H3/b10-8+.
What are the key properties of 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one?
3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(E)-pent-1-enyl]-4-propyloxolan-2-one is sourced from PubChem (CID 155292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).