methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate

C14H24O3 — CID 174469103

IUPACmethyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(C(C)(C)C)CC1O
InChIInChI=1S/C14H24O3/c1-9(13(16)17-5)11-7-6-10(8-12(11)15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3
InChIKeyMLNPHUHJPIJLJT-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate

methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate (PubChem CID 174469103) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate
PubChem CID174469103
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(C(C)(C)C)CC1O
InChIInChI=1S/C14H24O3/c1-9(13(16)17-5)11-7-6-10(8-12(11)15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3
InChIKeyMLNPHUHJPIJLJT-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.54
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

methyl 2-(2-hydroxy-5-prop-1-en-2-ylcyclohexyl)prop-2-enoate
CID 166072623
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
(1R,2S,5S)-5-tert-butyl-2-deuterio-2-trimethylsilylcyclohexan-1-ol
CID 12632631
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
(1R,2R,5R)-5-tert-butyl-2-methylcyclohexan-1-ol
CID 118263170
methyl 5-tert-butylpiperidine-2-carboxylate
CID 138987475
1,3-ditert-butylcyclopentane;ethane
CID 161179598
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
methyl N-(4-tert-butylcyclohexyl)carbamate
CID 58394494
trans-(1R,2R)-4-tert-butyl-2-fluorocyclohexan-1-ol
CID 130452306
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67992246

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate?
The IUPAC name of methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate (CID 174469103) is methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate?
The canonical SMILES for methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate is C=C(C(=O)OC)C1CCC(C(C)(C)C)CC1O.
What is the InChIKey of methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate?
The InChIKey is MLNPHUHJPIJLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(13(16)17-5)11-7-6-10(8-12(11)15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3.
What are the key properties of methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate?
methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 174469103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).