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

C15H24O4 — CID 91708448

IUPAC1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H24O4/c1-6-12(5)18-14(16)9-8-10-15(17)19-13(7-2)11(3)4/h1,11-13H,7-10H2,2-5H3
InChIKeyVSZWYAFERJODPA-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.70
Rot. Bonds8

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

1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91708448) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91708448
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H24O4/c1-6-12(5)18-14(16)9-8-10-15(17)19-13(7-2)11(3)4/h1,11-13H,7-10H2,2-5H3
InChIKeyVSZWYAFERJODPA-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate with MolForge

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Related Compounds

but-3-yn-2-yl 5-bromopentanoate
CID 530702
5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
1-O-[(E)-dodec-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91705422

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91708448) is 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is VSZWYAFERJODPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-12(5)18-14(16)9-8-10-15(17)19-13(7-2)11(3)4/h1,11-13H,7-10H2,2-5H3.
What are the key properties of 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91708448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).