5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C17H24O4 — CID 91704242

IUPAC5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C17H24O4/c1-4-14(3)21-17(19)11-7-10-16(18)20-12-15-9-6-5-8-13(15)2/h1,14H,5-12H2,2-3H3
InChIKeyXPIZRAMMSOBATK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.16
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704242) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704242
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C17H24O4/c1-4-14(3)21-17(19)11-7-10-16(18)20-12-15-9-6-5-8-13(15)2/h1,14H,5-12H2,2-3H3
InChIKeyXPIZRAMMSOBATK-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.16
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'}

Analyze 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91704240
Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester
CID 91704269
Glutaric acid, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-methylbut-2-yl ester
CID 91704380
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-methylpent-3-yl ester
CID 91704381
Glutaric acid, but-3-yn-2-yl undec-2-enyl ester
CID 91706761
Glutaric acid, dodec-2-en-1-yl but-3-yn-2-yl ester
CID 91706950
[(1R)-3-ethynyl-2-methylcyclopent-2-en-1-yl] decanoate
CID 101879215
1-(2-Ethynylcyclohexen-1-yl)ethyl acetate
CID 121010187
Glutaric acid, but-3-yn-2-yl neryl ester
CID 91694963
Glutaric acid, but-3-yn-2-yl geranyl ester
CID 91695110

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704242) is 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is XPIZRAMMSOBATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-14(3)21-17(19)11-7-10-16(18)20-12-15-9-6-5-8-13(15)2/h1,14H,5-12H2,2-3H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
5-O-but-3-yn-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.16, 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-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).