(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

C17H22O2 — CID 162870726

IUPAC(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-/t17-/m0/s1
InChIKeySTNWZOBISHHDCD-QXSWTLKVSA-N
MW258.36 g/mol
LogP3.03
Rot. Bonds8

About (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one (PubChem CID 162870726) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one.

Molecular Properties

Compound Name(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
PubChem CID162870726
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-/t17-/m0/s1
InChIKeySTNWZOBISHHDCD-QXSWTLKVSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one?
The IUPAC name of (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one (CID 162870726) is (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one.
What is the SMILES notation for (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one?
The canonical SMILES for (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one is C=CC(=O)C#CC#C[C@@H](O)/C=C\CCCCCCC.
What is the InChIKey of (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one?
The InChIKey is STNWZOBISHHDCD-QXSWTLKVSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-/t17-/m0/s1.
What are the key properties of (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one?
(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one has a molecular weight of 258.36 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one is sourced from PubChem (CID 162870726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).