5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate

C16H22O4 — CID 91700441

IUPAC5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C16H22O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,4-5,13-14H,6-12H2,2H3
InChIKeyQOVYIWVTBVQXSH-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate

5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate (PubChem CID 91700441) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
PubChem CID91700441
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C16H22O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,4-5,13-14H,6-12H2,2H3
InChIKeyQOVYIWVTBVQXSH-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate (CID 91700441) is 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCC1CC=CCC1.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The InChIKey is QOVYIWVTBVQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,4-5,13-14H,6-12H2,2H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-(cyclohex-3-en-1-ylmethyl) pentanedioate is sourced from PubChem (CID 91700441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).