cyclohexylmethyl but-3-enoate

C11H18O2 — CID 142409081

IUPACcyclohexylmethyl but-3-enoate
SMILESC=CCC(=O)OCC1CCCCC1
InChIInChI=1S/C11H18O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2,10H,1,3-9H2
InChIKeyBHRFYCPGBUZIKC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds4

About cyclohexylmethyl but-3-enoate

cyclohexylmethyl but-3-enoate (PubChem CID 142409081) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cyclohexylmethyl but-3-enoate.

Molecular Properties

Compound Namecyclohexylmethyl but-3-enoate
PubChem CID142409081
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecyclohexylmethyl but-3-enoate
SMILESC=CCC(=O)OCC1CCCCC1
InChIInChI=1S/C11H18O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2,10H,1,3-9H2
InChIKeyBHRFYCPGBUZIKC-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 3-oxohex-5-enoate
CID 89082849
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopropylmethyl 3-oxopropanoate
CID 174157836
cyclohexylmethyl 2-oxoacetate
CID 174782114
cycloheptylmethyl 2-(cyclopropylmethylamino)acetate
CID 114248573
[2-(cyclohexylmethoxy)-2-oxoethoxy]phosphinous acid
CID 123511485
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclopentylmethyl 2-(cyclopropylmethylamino)acetate
CID 66323510
2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid
CID 129061918
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
cycloheptylmethyl hexanoate
CID 54549126
4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate
CID 91700798

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl but-3-enoate?
The IUPAC name of cyclohexylmethyl but-3-enoate (CID 142409081) is cyclohexylmethyl but-3-enoate.
What is the SMILES notation for cyclohexylmethyl but-3-enoate?
The canonical SMILES for cyclohexylmethyl but-3-enoate is C=CCC(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl but-3-enoate?
The InChIKey is BHRFYCPGBUZIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2,10H,1,3-9H2.
What are the key properties of cyclohexylmethyl but-3-enoate?
cyclohexylmethyl but-3-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl but-3-enoate is sourced from PubChem (CID 142409081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).