methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate

C19H32O2S — CID 154076323

IUPACmethyl 3-pentadec-5-en-14-ynylsulfanylpropanoate
SMILESC#CCCCCCCCC=CCCCCSCCC(=O)OC
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h1,11-12H,4-10,13-18H2,2H3
InChIKeyVMBDLSMZQMNNDD-UHFFFAOYSA-N
MW324.53 g/mol
LogP5.37
Rot. Bonds15

About methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate

methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate (PubChem CID 154076323) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-pentadec-5-en-14-ynylsulfanylpropanoate
PubChem CID154076323
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Namemethyl 3-pentadec-5-en-14-ynylsulfanylpropanoate
SMILESC#CCCCCCCCC=CCCCCSCCC(=O)OC
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h1,11-12H,4-10,13-18H2,2H3
InChIKeyVMBDLSMZQMNNDD-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate?
The IUPAC name of methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate (CID 154076323) is methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate.
What is the SMILES notation for methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate?
The canonical SMILES for methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate is C#CCCCCCCCC=CCCCCSCCC(=O)OC.
What is the InChIKey of methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate?
The InChIKey is VMBDLSMZQMNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h1,11-12H,4-10,13-18H2,2H3.
What are the key properties of methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate?
methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate has a molecular weight of 324.53 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentadec-5-en-14-ynylsulfanylpropanoate is sourced from PubChem (CID 154076323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).