tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid

C17H28O4 — CID 174857301

IUPACtert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2.C3H4O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-2-3(4)5/h10,12H,5-9H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyNELLFQIVCIICRN-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid

tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 174857301) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID174857301
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nametert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O2.C3H4O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-2-3(4)5/h10,12H,5-9H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyNELLFQIVCIICRN-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;tert-butyl 2-cyclohexylprop-2-enoate
CID 155169215
methyl (Z)-3-cyclohexyl-2-methylprop-2-enoate
CID 22862396
cyclohexyl 3-cyclohexyl-2-methylprop-2-enoate
CID 57027982
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
2-(2-methylprop-2-enoyloxy)ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 174865636
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
CID 174780645
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
tert-butyl prop-2-enoate;cyclohexanol
CID 135319447
(E)-3-cyclohexyl-2-methylprop-2-enoate
CID 21225952
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;prop-2-enoic acid?
The IUPAC name of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid (CID 174857301) is tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid is C=CC(=O)O.CC(=CC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is NELLFQIVCIICRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C3H4O2/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-2-3(4)5/h10,12H,5-9H2,1-4H3;2H,1H2,(H,4,5).
What are the key properties of tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid?
tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 174857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).