propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate

C17H26O3 — CID 54481183

IUPACpropan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate
SMILESC#CCOCCCCCC=CC(C)=CC(=O)OC(C)C
InChIInChI=1S/C17H26O3/c1-5-12-19-13-10-8-6-7-9-11-16(4)14-17(18)20-15(2)3/h1,9,11,14-15H,6-8,10,12-13H2,2-4H3
InChIKeyXPCBUUXIRMLTNS-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.65
Rot. Bonds10

About propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate

propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate (PubChem CID 54481183) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate
PubChem CID54481183
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namepropan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate
SMILESC#CCOCCCCCC=CC(C)=CC(=O)OC(C)C
InChIInChI=1S/C17H26O3/c1-5-12-19-13-10-8-6-7-9-11-16(4)14-17(18)20-15(2)3/h1,9,11,14-15H,6-8,10,12-13H2,2-4H3
InChIKeyXPCBUUXIRMLTNS-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate?
The IUPAC name of propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate (CID 54481183) is propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate?
The canonical SMILES for propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate is C#CCOCCCCCC=CC(C)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate?
The InChIKey is XPCBUUXIRMLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-12-19-13-10-8-6-7-9-11-16(4)14-17(18)20-15(2)3/h1,9,11,14-15H,6-8,10,12-13H2,2-4H3.
What are the key properties of propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate?
propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate has a molecular weight of 278.39 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-10-prop-2-ynoxydeca-2,4-dienoate is sourced from PubChem (CID 54481183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).