(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one

C18H26O3 — CID 16655583

IUPAC(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,17-18,20H,2,4,6-8,12,14-15H2,1,3H3/t17-,18-/m1/s1
InChIKeyFLDFUMKDDULMFL-QZTJIDSGSA-N
MW290.40 g/mol
LogP2.87
Rot. Bonds10

About (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one

(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one (PubChem CID 16655583) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one
PubChem CID16655583
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,17-18,20H,2,4,6-8,12,14-15H2,1,3H3/t17-,18-/m1/s1
InChIKeyFLDFUMKDDULMFL-QZTJIDSGSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 162880881
(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203
(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
CID 163076687
2-methoxynonane-1,1-diol
CID 175114695
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437
(9R,10R)-10-ethenyl-9-methoxynonadecane
CID 102492829
3-methoxydodecan-4-ol
CID 116710713
4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
CID 140975481
1-hydroxyoctyl prop-2-enoate
CID 22340227
[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 16656286

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one?
The IUPAC name of (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one (CID 16655583) is (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one?
The canonical SMILES for (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one is C=CC(=O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC.
What is the InChIKey of (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one?
The InChIKey is FLDFUMKDDULMFL-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,17-18,20H,2,4,6-8,12,14-15H2,1,3H3/t17-,18-/m1/s1.
What are the key properties of (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one?
(9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one has a molecular weight of 290.40 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-methoxyheptadec-1-en-4,6-diyn-3-one is sourced from PubChem (CID 16655583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).