(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one

C17H26O3 — CID 163076687

IUPAC(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
SMILESCCCCCCC[C@H](O)[C@@H](O)CC#CC#CC(=O)CC
InChIInChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyVNLATJUGAZKQEH-IRXDYDNUSA-N
MW278.39 g/mol
LogP2.44
Rot. Bonds9

About (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one

(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one (PubChem CID 163076687) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one.

Molecular Properties

Compound Name(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
PubChem CID163076687
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
SMILESCCCCCCC[C@H](O)[C@@H](O)CC#CC#CC(=O)CC
InChIInChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyVNLATJUGAZKQEH-IRXDYDNUSA-N
XLogP2.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one
CID 16655583
nonacosane-14,15-diol
CID 91509633
(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol
CID 46185433
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(3R,4R)-3,4-dihydroxypentadecanenitrile
CID 101348411
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
pentadecane-4,5-diol
CID 103454846
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
2-hydroxypentadeca-4,6-diynoic acid
CID 87615979

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one?
The IUPAC name of (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one (CID 163076687) is (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one.
What is the SMILES notation for (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one?
The canonical SMILES for (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one is CCCCCCC[C@H](O)[C@@H](O)CC#CC#CC(=O)CC.
What is the InChIKey of (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one?
The InChIKey is VNLATJUGAZKQEH-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one?
(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one has a molecular weight of 278.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one is sourced from PubChem (CID 163076687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).