(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one

C17H22O2 — CID 162924335

IUPAC(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
SMILESC=C[C@H](O)C#CC#C/C=C\C(=O)CCCCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-16,18H,2-3,5-7,11,14H2,1H3/b15-12-/t16-/m0/s1
InChIKeyAFUQAPHNMDMRRM-IRVMHKCDSA-N
MW258.36 g/mol
LogP3.03
Rot. Bonds8

About (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one

(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one (PubChem CID 162924335) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one.

Molecular Properties

Compound Name(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
PubChem CID162924335
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
SMILESC=C[C@H](O)C#CC#C/C=C\C(=O)CCCCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-16,18H,2-3,5-7,11,14H2,1H3/b15-12-/t16-/m0/s1
InChIKeyAFUQAPHNMDMRRM-IRVMHKCDSA-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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
CID 162999782
(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
CID 90024114
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
CID 71346456
heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
CID 2986
dec-3-en-1-yn-5-one
CID 71365227
nonadec-1-en-3-one
CID 3326465
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
tritriacont-1-en-3-one
CID 153436316

Frequently Asked Questions

What is the IUPAC name of (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one?
The IUPAC name of (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one (CID 162924335) is (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one.
What is the SMILES notation for (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one?
The canonical SMILES for (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one is C=C[C@H](O)C#CC#C/C=C\C(=O)CCCCCCC.
What is the InChIKey of (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one?
The InChIKey is AFUQAPHNMDMRRM-IRVMHKCDSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-16,18H,2-3,5-7,11,14H2,1H3/b15-12-/t16-/m0/s1.
What are the key properties of (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one?
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-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 (9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one is sourced from PubChem (CID 162924335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).