ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate

C15H26O2 — CID 140559738

IUPACethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-6-17-13(16)9-8-12-14(2,3)10-7-11-15(12,4)5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyGSFNDXRYYGBOOY-CMDGGOBGSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds3

About ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate

ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate (PubChem CID 140559738) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
PubChem CID140559738
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-6-17-13(16)9-8-12-14(2,3)10-7-11-15(12,4)5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyGSFNDXRYYGBOOY-CMDGGOBGSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
CID 89201793
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(2-oxaspiro[5.5]undecan-3-yl)prop-2-enoate
CID 102285324
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate (CID 140559738) is ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate is CCOC(=O)/C=C/C1C(C)(C)CCCC1(C)C.
What is the InChIKey of ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate?
The InChIKey is GSFNDXRYYGBOOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-17-13(16)9-8-12-14(2,3)10-7-11-15(12,4)5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate?
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate is sourced from PubChem (CID 140559738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).