(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

C17H24O3 — CID 15736266

IUPAC(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
SMILESC=CC(O)C#CC#C/C=C/C(CCCCCCC)OO
InChIInChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
InChIKeySYNBBWLEYQBFQT-NTCAYCPXSA-N
MW276.38 g/mol
LogP3.32
Rot. Bonds9

About (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol (PubChem CID 15736266) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol.

Molecular Properties

Compound Name(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
PubChem CID15736266
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
SMILESC=CC(O)C#CC#C/C=C/C(CCCCCCC)OO
InChIInChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
InChIKeySYNBBWLEYQBFQT-NTCAYCPXSA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol?
The IUPAC name of (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol (CID 15736266) is (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol.
What is the SMILES notation for (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol?
The canonical SMILES for (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol is C=CC(O)C#CC#C/C=C/C(CCCCCCC)OO.
What is the InChIKey of (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol?
The InChIKey is SYNBBWLEYQBFQT-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+.
What are the key properties of (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol?
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol has a molecular weight of 276.38 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol is sourced from PubChem (CID 15736266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).