(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one

C15H24O4 — CID 163024742

IUPAC(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one
SMILESC=C[C@@](C)(O)C/C=C/[C@](C)(CC(=O)C=C(C)C)OO
InChIInChI=1S/C15H24O4/c1-6-14(4,17)8-7-9-15(5,19-18)11-13(16)10-12(2)3/h6-7,9-10,17-18H,1,8,11H2,2-5H3/b9-7+/t14-,15-/m1/s1
InChIKeyVKKZYMLSLLRWLW-VIGJRRFGSA-N
MW268.35 g/mol
LogP3.04
Rot. Bonds8

About (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one

(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one (PubChem CID 163024742) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one.

Molecular Properties

Compound Name(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one
PubChem CID163024742
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one
SMILESC=C[C@@](C)(O)C/C=C/[C@](C)(CC(=O)C=C(C)C)OO
InChIInChI=1S/C15H24O4/c1-6-14(4,17)8-7-9-15(5,19-18)11-13(16)10-12(2)3/h6-7,9-10,17-18H,1,8,11H2,2-5H3/b9-7+/t14-,15-/m1/s1
InChIKeyVKKZYMLSLLRWLW-VIGJRRFGSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one?
The IUPAC name of (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one (CID 163024742) is (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one.
What is the SMILES notation for (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one?
The canonical SMILES for (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one is C=C[C@@](C)(O)C/C=C/[C@](C)(CC(=O)C=C(C)C)OO.
What is the InChIKey of (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one?
The InChIKey is VKKZYMLSLLRWLW-VIGJRRFGSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-14(4,17)8-7-9-15(5,19-18)11-13(16)10-12(2)3/h6-7,9-10,17-18H,1,8,11H2,2-5H3/b9-7+/t14-,15-/m1/s1.
What are the key properties of (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one?
(6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one has a molecular weight of 268.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7E,10S)-6-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-2,7,11-trien-4-one is sourced from PubChem (CID 163024742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).