methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate

C23H30O2S — CID 14632691

IUPACmethyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate
SMILESCCCCCCCCC#CC/C=C\C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C23H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h13-20H,3-9,12H2,1-2H3/b14-13-,20-17+
InChIKeyJERJJYSTRRNMPX-BGILVWQOSA-N
MW370.56 g/mol
LogP6.78
Rot. Bonds11

About methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate

methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate (PubChem CID 14632691) has the molecular formula C23H30O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate
PubChem CID14632691
Molecular FormulaC23H30O2S
Molecular Weight370.56 g/mol
Exact Mass370.20
IUPAC Namemethyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate
SMILESCCCCCCCCC#CC/C=C\C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C23H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h13-20H,3-9,12H2,1-2H3/b14-13-,20-17+
InChIKeyJERJJYSTRRNMPX-BGILVWQOSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate (CID 14632691) is methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate is CCCCCCCCC#CC/C=C\C=C\Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate?
The InChIKey is JERJJYSTRRNMPX-BGILVWQOSA-N. The full InChI is InChI=1S/C23H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h13-20H,3-9,12H2,1-2H3/b14-13-,20-17+.
What are the key properties of methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate?
methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate has a molecular weight of 370.56 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbenzoate is sourced from PubChem (CID 14632691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).