tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate

C27H46O4 — CID 155169215

IUPACtert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C1CCCCC1.CC(=CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2.C13H22O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h10,12H,5-9H2,1-4H3;11H,1,5-9H2,2-4H3
InChIKeyGVGPECOGDSAJLD-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.32
Rot. Bonds4

About tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate

tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate (PubChem CID 155169215) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate
PubChem CID155169215
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Nametert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C1CCCCC1.CC(=CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2.C13H22O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h10,12H,5-9H2,1-4H3;11H,1,5-9H2,2-4H3
InChIKeyGVGPECOGDSAJLD-UHFFFAOYSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid
CID 174857301
methyl (Z)-3-cyclohexyl-2-methylprop-2-enoate
CID 22862396
cyclohexyl 3-cyclohexyl-2-methylprop-2-enoate
CID 57027982
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
2-(2-methylprop-2-enoyloxy)ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 174865636
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
tert-butyl cyclododecanecarboxylate
CID 154013086
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl cyclohexanecarboxylate
CID 121403038
3-cycloheptylbut-3-en-2-one
CID 89298761
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate?
The IUPAC name of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate (CID 155169215) is tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate?
The canonical SMILES for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate is C=C(C(=O)OC(C)(C)C)C1CCCCC1.CC(=CC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate?
The InChIKey is GVGPECOGDSAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C13H22O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h10,12H,5-9H2,1-4H3;11H,1,5-9H2,2-4H3.
What are the key properties of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate?
tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate has a molecular weight of 434.66 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;tert-butyl 2-cyclohexylprop-2-enoate is sourced from PubChem (CID 155169215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).