3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

C16H26O4 — CID 71603458

IUPAC3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C16H26O4/c1-12-11-13(20-14(12)8-5-9-17)7-6-10-19-15(18)16(2,3)4/h9,13-14H,1,5-8,10-11H2,2-4H3/t13-,14-/m0/s1
InChIKeyBRARPUHNVPNIOB-KBPBESRZSA-N
MW282.38 g/mol
LogP3.05
Rot. Bonds7

About 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 71603458) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID71603458
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C16H26O4/c1-12-11-13(20-14(12)8-5-9-17)7-6-10-19-15(18)16(2,3)4/h9,13-14H,1,5-8,10-11H2,2-4H3/t13-,14-/m0/s1
InChIKeyBRARPUHNVPNIOB-KBPBESRZSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 71603458) is 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CCC=O.
What is the InChIKey of 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is BRARPUHNVPNIOB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26O4/c1-12-11-13(20-14(12)8-5-9-17)7-6-10-19-15(18)16(2,3)4/h9,13-14H,1,5-8,10-11H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 282.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71603458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).