methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate

C13H22O5 — CID 102345308

IUPACmethyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate
SMILESCOCO[C@@H](C)C[C@@H](O)CCCC#CC(=O)OC
InChIInChI=1S/C13H22O5/c1-11(18-10-16-2)9-12(14)7-5-4-6-8-13(15)17-3/h11-12,14H,4-5,7,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyBNYTUBJIKDARIG-RYUDHWBXSA-N
MW258.31 g/mol
LogP1.09
Rot. Bonds8

About methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate

methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate (PubChem CID 102345308) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate.

Molecular Properties

Compound Namemethyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate
PubChem CID102345308
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate
SMILESCOCO[C@@H](C)C[C@@H](O)CCCC#CC(=O)OC
InChIInChI=1S/C13H22O5/c1-11(18-10-16-2)9-12(14)7-5-4-6-8-13(15)17-3/h11-12,14H,4-5,7,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyBNYTUBJIKDARIG-RYUDHWBXSA-N
XLogP1.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl nona-2,7-diynedioate
CID 11858703
methyl octa-2,7-diynoate
CID 11412468
methyl undeca-2,10-diynoate
CID 125474899
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl 7-oxooct-2-ynoate
CID 10352074
methyl tetradec-13-en-2,8-diynoate
CID 10944315
methyl 11,13-dihydroxytetradec-5-ynoate
CID 542226
methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
2-methyldec-8-yn-4-ol
CID 104810073
(3R)-3-(methoxymethoxy)butanoic acid
CID 10487007
methyl 4-(methoxymethoxy)-2-oxopentanoate
CID 10655279

Frequently Asked Questions

What is the IUPAC name of methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate?
The IUPAC name of methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate (CID 102345308) is methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate.
What is the SMILES notation for methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate?
The canonical SMILES for methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate is COCO[C@@H](C)C[C@@H](O)CCCC#CC(=O)OC.
What is the InChIKey of methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate?
The InChIKey is BNYTUBJIKDARIG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(18-10-16-2)9-12(14)7-5-4-6-8-13(15)17-3/h11-12,14H,4-5,7,9-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate?
methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate has a molecular weight of 258.31 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate is sourced from PubChem (CID 102345308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).