[4-(ethenoxymethyl)cyclohexyl]methyl propanoate

C13H22O3 — CID 139924824

IUPAC[4-(ethenoxymethyl)cyclohexyl]methyl propanoate
SMILESC=COCC1CCC(COC(=O)CC)CC1
InChIInChI=1S/C13H22O3/c1-3-13(14)16-10-12-7-5-11(6-8-12)9-15-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyWFKCMGPDOQKDMN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.91
Rot. Bonds6

About [4-(ethenoxymethyl)cyclohexyl]methyl propanoate

[4-(ethenoxymethyl)cyclohexyl]methyl propanoate (PubChem CID 139924824) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [4-(ethenoxymethyl)cyclohexyl]methyl propanoate.

Molecular Properties

Compound Name[4-(ethenoxymethyl)cyclohexyl]methyl propanoate
PubChem CID139924824
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[4-(ethenoxymethyl)cyclohexyl]methyl propanoate
SMILESC=COCC1CCC(COC(=O)CC)CC1
InChIInChI=1S/C13H22O3/c1-3-13(14)16-10-12-7-5-11(6-8-12)9-15-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyWFKCMGPDOQKDMN-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(ethenoxymethyl)-4-(methoxymethyl)cyclohexane
CID 22917925
[4-(ethenoxymethyl)cyclohexyl]methyl formate
CID 139924900
4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid
CID 67281746
[4-(ethenoxymethyl)cyclohexyl]methanol;hydrate
CID 89350942
azetidin-3-ylmethyl propanoate
CID 89024963
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
cyclopropylmethyl 3-oxobutanoate
CID 10012135
cyclopropylmethyl 3-oxopropanoate
CID 174157836
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
4-(ethenoxymethyl)thiane 1-oxide
CID 176602942
bis[[4-(prop-2-enoxymethyl)cyclohexyl]methyl] pentanedioate
CID 101035077

Frequently Asked Questions

What is the IUPAC name of [4-(ethenoxymethyl)cyclohexyl]methyl propanoate?
The IUPAC name of [4-(ethenoxymethyl)cyclohexyl]methyl propanoate (CID 139924824) is [4-(ethenoxymethyl)cyclohexyl]methyl propanoate.
What is the SMILES notation for [4-(ethenoxymethyl)cyclohexyl]methyl propanoate?
The canonical SMILES for [4-(ethenoxymethyl)cyclohexyl]methyl propanoate is C=COCC1CCC(COC(=O)CC)CC1.
What is the InChIKey of [4-(ethenoxymethyl)cyclohexyl]methyl propanoate?
The InChIKey is WFKCMGPDOQKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-13(14)16-10-12-7-5-11(6-8-12)9-15-4-2/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of [4-(ethenoxymethyl)cyclohexyl]methyl propanoate?
[4-(ethenoxymethyl)cyclohexyl]methyl propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethenoxymethyl)cyclohexyl]methyl propanoate is sourced from PubChem (CID 139924824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).