methyl (4S)-4-hydroxynon-8-en-2-ynoate

C10H14O3 — CID 44551288

IUPACmethyl (4S)-4-hydroxynon-8-en-2-ynoate
SMILESC=CCCC[C@H](O)C#CC(=O)OC
InChIInChI=1S/C10H14O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3,9,11H,1,4-6H2,2H3/t9-/m0/s1
InChIKeyOOTNQKUIPRUYOJ-VIFPVBQESA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds4

About methyl (4S)-4-hydroxynon-8-en-2-ynoate

methyl (4S)-4-hydroxynon-8-en-2-ynoate (PubChem CID 44551288) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (4S)-4-hydroxynon-8-en-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-hydroxynon-8-en-2-ynoate
PubChem CID44551288
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (4S)-4-hydroxynon-8-en-2-ynoate
SMILESC=CCCC[C@H](O)C#CC(=O)OC
InChIInChI=1S/C10H14O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3,9,11H,1,4-6H2,2H3/t9-/m0/s1
InChIKeyOOTNQKUIPRUYOJ-VIFPVBQESA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-hydroxynon-8-en-2-ynoate?
The IUPAC name of methyl (4S)-4-hydroxynon-8-en-2-ynoate (CID 44551288) is methyl (4S)-4-hydroxynon-8-en-2-ynoate.
What is the SMILES notation for methyl (4S)-4-hydroxynon-8-en-2-ynoate?
The canonical SMILES for methyl (4S)-4-hydroxynon-8-en-2-ynoate is C=CCCC[C@H](O)C#CC(=O)OC.
What is the InChIKey of methyl (4S)-4-hydroxynon-8-en-2-ynoate?
The InChIKey is OOTNQKUIPRUYOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3,9,11H,1,4-6H2,2H3/t9-/m0/s1.
What are the key properties of methyl (4S)-4-hydroxynon-8-en-2-ynoate?
methyl (4S)-4-hydroxynon-8-en-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-hydroxynon-8-en-2-ynoate is sourced from PubChem (CID 44551288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).