methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate

C15H26O3 — CID 114247893

IUPACmethyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOCC1CCCCCC1)C(=O)OC
InChIInChI=1S/C15H26O3/c1-3-14(15(16)17-2)10-11-18-12-13-8-6-4-5-7-9-13/h10,13H,3-9,11-12H2,1-2H3
InChIKeyFUZRRYJUEAJRTC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds6

About methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate

methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate (PubChem CID 114247893) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
PubChem CID114247893
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namemethyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOCC1CCCCCC1)C(=O)OC
InChIInChI=1S/C15H26O3/c1-3-14(15(16)17-2)10-11-18-12-13-8-6-4-5-7-9-13/h10,13H,3-9,11-12H2,1-2H3
InChIKeyFUZRRYJUEAJRTC-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
CID 77124811
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl 2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]but-2-enoate
CID 104559734
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982
methyl 2-ethyl-4-(3-methylcyclohexyl)oxybut-2-enoate
CID 77100615
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
CID 113441794
methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
CID 77100393
methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate
CID 77100810

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate (CID 114247893) is methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate is CCC(=CCOCC1CCCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate?
The InChIKey is FUZRRYJUEAJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-14(15(16)17-2)10-11-18-12-13-8-6-4-5-7-9-13/h10,13H,3-9,11-12H2,1-2H3.
What are the key properties of methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate?
methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 114247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).