[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate

C23H40O4 — CID 14968838

IUPAC[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate
SMILESCCCCCCCC(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CCCC1
InChIInChI=1S/C23H40O4/c1-7-9-10-11-12-15-20(24)25-23(16-13-14-17-23)19-18-22(5,6)27-26-21(3,4)8-2/h7-17H2,1-6H3
InChIKeyBOPMMXOYCOIGPO-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.12
Rot. Bonds11

About [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate

[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate (PubChem CID 14968838) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate.

Molecular Properties

Compound Name[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate
PubChem CID14968838
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate
SMILESCCCCCCCC(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CCCC1
InChIInChI=1S/C23H40O4/c1-7-9-10-11-12-15-20(24)25-23(16-13-14-17-23)19-18-22(5,6)27-26-21(3,4)8-2/h7-17H2,1-6H3
InChIKeyBOPMMXOYCOIGPO-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 21488075
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
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CID 174613847
(1-ethylcyclopentyl) pentanoate
CID 123172403
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
CID 175429769
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
bis(1-ethynylcyclohexyl) butanedioate
CID 169227439
(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
CID 118385487
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
(2-methyl-1,3-dioxan-2-yl) nonanoate
CID 177076090

Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate?
The IUPAC name of [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate (CID 14968838) is [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate.
What is the SMILES notation for [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate?
The canonical SMILES for [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate is CCCCCCCC(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CCCC1.
What is the InChIKey of [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate?
The InChIKey is BOPMMXOYCOIGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-7-9-10-11-12-15-20(24)25-23(16-13-14-17-23)19-18-22(5,6)27-26-21(3,4)8-2/h7-17H2,1-6H3.
What are the key properties of [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate?
[1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate has a molecular weight of 380.57 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]cyclopentyl] octanoate is sourced from PubChem (CID 14968838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).