(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate

C15H26O3 — CID 138600745

IUPAC(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC(C)CC(O)(CC)C1
InChIInChI=1S/C15H26O3/c1-6-14(17)8-12(5)9-15(7-2,10-14)18-13(16)11(3)4/h12,17H,3,6-10H2,1-2,4-5H3
InChIKeyNUGZVJYZFOQWLS-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds4

About (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate

(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 138600745) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate
PubChem CID138600745
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC(C)CC(O)(CC)C1
InChIInChI=1S/C15H26O3/c1-6-14(17)8-12(5)9-15(7-2,10-14)18-13(16)11(3)4/h12,17H,3,6-10H2,1-2,4-5H3
InChIKeyNUGZVJYZFOQWLS-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
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

(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
CID 88988887
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
(1-cyclohexyl-2,2,4-trimethylcyclopentyl) 2-methylprop-2-enoate
CID 122533297
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl) 2-methylprop-2-enoate
CID 150411058
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-prop-1-en-2-ylphenol
CID 22119740
(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
CID 163748414
(1,2,2,3-tetramethylcyclopentyl) 2-methylprop-2-enoate
CID 164546927

Frequently Asked Questions

What is the IUPAC name of (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate (CID 138600745) is (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CC(C)CC(O)(CC)C1.
What is the InChIKey of (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is NUGZVJYZFOQWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-14(17)8-12(5)9-15(7-2,10-14)18-13(16)11(3)4/h12,17H,3,6-10H2,1-2,4-5H3.
What are the key properties of (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate?
(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 138600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).