methyl (4S)-4-hydroxyoct-7-en-2-ynoate

C9H12O3 — CID 101477377

IUPACmethyl (4S)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@H](O)C#CC(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1
InChIKeyZRZNIIORFZZFIA-QMMMGPOBSA-N
MW168.19 g/mol
LogP0.49
Rot. Bonds3

About methyl (4S)-4-hydroxyoct-7-en-2-ynoate

methyl (4S)-4-hydroxyoct-7-en-2-ynoate (PubChem CID 101477377) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (4S)-4-hydroxyoct-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-hydroxyoct-7-en-2-ynoate
PubChem CID101477377
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (4S)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@H](O)C#CC(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1
InChIKeyZRZNIIORFZZFIA-QMMMGPOBSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyoct-7-en-2-ynoate?
The IUPAC name of methyl (4S)-4-hydroxyoct-7-en-2-ynoate (CID 101477377) is methyl (4S)-4-hydroxyoct-7-en-2-ynoate.
What is the SMILES notation for methyl (4S)-4-hydroxyoct-7-en-2-ynoate?
The canonical SMILES for methyl (4S)-4-hydroxyoct-7-en-2-ynoate is C=CCC[C@H](O)C#CC(=O)OC.
What is the InChIKey of methyl (4S)-4-hydroxyoct-7-en-2-ynoate?
The InChIKey is ZRZNIIORFZZFIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1.
What are the key properties of methyl (4S)-4-hydroxyoct-7-en-2-ynoate?
methyl (4S)-4-hydroxyoct-7-en-2-ynoate has a molecular weight of 168.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-hydroxyoct-7-en-2-ynoate is sourced from PubChem (CID 101477377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).