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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenyl-5-ethyl-2-methyloxolane
CID 6431150
1-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
CID 20975834
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028
2-(5-ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986
3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
CID 529919
5-(methoxymethyl)-2-methyloxolane-2-carbaldehyde
CID 130584875
(2S)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propanal
CID 90477447
(2S,5S,6S)-2-ethenyl-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane
CID 53310182
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804

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).