1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one

C17H26O3 — CID 54545713

IUPAC1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one
SMILESC=C[C@]1(C)CC[C@@H](CC(=O)C[C@@H]2CC[C@@](C)(C=C)O2)O1
InChIInChI=1S/C17H26O3/c1-5-16(3)9-7-14(19-16)11-13(18)12-15-8-10-17(4,6-2)20-15/h5-6,14-15H,1-2,7-12H2,3-4H3/t14-,15-,16+,17+/m0/s1
InChIKeyZGJWHBVWMWYBIL-MWDXBVQZSA-N
MW278.39 g/mol
LogP3.58
Rot. Bonds6

About 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one

1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one (PubChem CID 54545713) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one
PubChem CID54545713
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one
SMILESC=C[C@]1(C)CC[C@@H](CC(=O)C[C@@H]2CC[C@@](C)(C=C)O2)O1
InChIInChI=1S/C17H26O3/c1-5-16(3)9-7-14(19-16)11-13(18)12-15-8-10-17(4,6-2)20-15/h5-6,14-15H,1-2,7-12H2,3-4H3/t14-,15-,16+,17+/m0/s1
InChIKeyZGJWHBVWMWYBIL-MWDXBVQZSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one?
The IUPAC name of 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one (CID 54545713) is 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one.
What is the SMILES notation for 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one?
The canonical SMILES for 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one is C=C[C@]1(C)CC[C@@H](CC(=O)C[C@@H]2CC[C@@](C)(C=C)O2)O1.
What is the InChIKey of 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one?
The InChIKey is ZGJWHBVWMWYBIL-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-16(3)9-7-14(19-16)11-13(18)12-15-8-10-17(4,6-2)20-15/h5-6,14-15H,1-2,7-12H2,3-4H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one?
1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one is sourced from PubChem (CID 54545713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).