2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one

C15H24O4 — CID 78410102

IUPAC2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
SMILESC=CC1(C)CCC(C(C)C(=O)C=CC(C)(C)OO)O1
InChIInChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3
InChIKeyWKCHNXVWJKIODW-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.14
Rot. Bonds6

About 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one

2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one (PubChem CID 78410102) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
PubChem CID78410102
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
SMILESC=CC1(C)CCC(C(C)C(=O)C=CC(C)(C)OO)O1
InChIInChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3
InChIKeyWKCHNXVWJKIODW-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(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
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
CID 102441802
(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
CID 91727820
(2S)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propanal
CID 90477447
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
2-(5-ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
CID 163035197
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one?
The IUPAC name of 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one (CID 78410102) is 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one.
What is the SMILES notation for 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one?
The canonical SMILES for 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one is C=CC1(C)CCC(C(C)C(=O)C=CC(C)(C)OO)O1.
What is the InChIKey of 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one?
The InChIKey is WKCHNXVWJKIODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3.
What are the key properties of 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one?
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one has a molecular weight of 268.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 78410102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).