5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate

C16H24O4 — CID 91705688

IUPAC5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H24O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,13-14H,4-12H2,2H3
InChIKeyKKZPHWTYLLKRPI-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate

5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate (PubChem CID 91705688) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
PubChem CID91705688
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H24O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,13-14H,4-12H2,2H3
InChIKeyKKZPHWTYLLKRPI-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexylmethyl) pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate (CID 91705688) is 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate?
The InChIKey is KKZPHWTYLLKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-13(2)20-16(18)11-7-10-15(17)19-12-14-8-5-4-6-9-14/h1,13-14H,4-12H2,2H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate?
5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.85, 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-(cyclohexylmethyl) pentanedioate is sourced from PubChem (CID 91705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).