2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate

C17H30O3 — CID 123394574

IUPAC2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate
SMILESCC=C(C)OCCCC(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C17H30O3/c1-5-14(2)19-13-9-12-16(18)20-17(3,4)15-10-7-6-8-11-15/h5,15H,6-13H2,1-4H3
InChIKeyJYMXAQFMHKIFGP-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.61
Rot. Bonds7

About 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate

2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate (PubChem CID 123394574) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate
PubChem CID123394574
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate
SMILESCC=C(C)OCCCC(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C17H30O3/c1-5-14(2)19-13-9-12-16(18)20-17(3,4)15-10-7-6-8-11-15/h5,15H,6-13H2,1-4H3
InChIKeyJYMXAQFMHKIFGP-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-(4-methylidenecyclohexyl)propan-2-yl pentanoate
CID 535144
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 130305136

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate (CID 123394574) is 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate is CC=C(C)OCCCC(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate?
The InChIKey is JYMXAQFMHKIFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-14(2)19-13-9-12-16(18)20-17(3,4)15-10-7-6-8-11-15/h5,15H,6-13H2,1-4H3.
What are the key properties of 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate?
2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate has a molecular weight of 282.42 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 4-but-2-en-2-yloxybutanoate is sourced from PubChem (CID 123394574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).