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

C10H14O3 — CID 135042531

IUPACmethyl (4S)-4-methoxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](C#CC(=O)OC)OC
InChIInChI=1S/C10H14O3/c1-4-5-6-9(12-2)7-8-10(11)13-3/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
InChIKeyXSSZWNGZOIBHDE-VIFPVBQESA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds4

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

methyl (4S)-4-methoxyoct-7-en-2-ynoate (PubChem CID 135042531) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (4S)-4-methoxyoct-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-methoxyoct-7-en-2-ynoate
PubChem CID135042531
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (4S)-4-methoxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](C#CC(=O)OC)OC
InChIInChI=1S/C10H14O3/c1-4-5-6-9(12-2)7-8-10(11)13-3/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
InChIKeyXSSZWNGZOIBHDE-VIFPVBQESA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
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-methoxyoct-7-en-2-ynoate?
The IUPAC name of methyl (4S)-4-methoxyoct-7-en-2-ynoate (CID 135042531) is methyl (4S)-4-methoxyoct-7-en-2-ynoate.
What is the SMILES notation for methyl (4S)-4-methoxyoct-7-en-2-ynoate?
The canonical SMILES for methyl (4S)-4-methoxyoct-7-en-2-ynoate is C=CCC[C@@H](C#CC(=O)OC)OC.
What is the InChIKey of methyl (4S)-4-methoxyoct-7-en-2-ynoate?
The InChIKey is XSSZWNGZOIBHDE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-6-9(12-2)7-8-10(11)13-3/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1.
What are the key properties of methyl (4S)-4-methoxyoct-7-en-2-ynoate?
methyl (4S)-4-methoxyoct-7-en-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-methoxyoct-7-en-2-ynoate is sourced from PubChem (CID 135042531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).