methyl 4-cyclohexyloxy-2-ethylbut-2-enoate

C13H22O3 — CID 77100568

IUPACmethyl 4-cyclohexyloxy-2-ethylbut-2-enoate
SMILESCCC(=CCOC1CCCCC1)C(=O)OC
InChIInChI=1S/C13H22O3/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyPUWOJGCTUHKNSK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-cyclohexyloxy-2-ethylbut-2-enoate

methyl 4-cyclohexyloxy-2-ethylbut-2-enoate (PubChem CID 77100568) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-cyclohexyloxy-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyloxy-2-ethylbut-2-enoate
PubChem CID77100568
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4-cyclohexyloxy-2-ethylbut-2-enoate
SMILESCCC(=CCOC1CCCCC1)C(=O)OC
InChIInChI=1S/C13H22O3/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyPUWOJGCTUHKNSK-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-ethyl-4-(3-methylcyclohexyl)oxybut-2-enoate
CID 77100615
methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate
CID 77100810
methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
CID 114247893
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
CID 113441794
2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
CID 77101806
methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
CID 77100393
methyl 2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]but-2-enoate
CID 104559734

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyloxy-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-cyclohexyloxy-2-ethylbut-2-enoate (CID 77100568) is methyl 4-cyclohexyloxy-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-cyclohexyloxy-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-cyclohexyloxy-2-ethylbut-2-enoate is CCC(=CCOC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-cyclohexyloxy-2-ethylbut-2-enoate?
The InChIKey is PUWOJGCTUHKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of methyl 4-cyclohexyloxy-2-ethylbut-2-enoate?
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyloxy-2-ethylbut-2-enoate is sourced from PubChem (CID 77100568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).