[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate

C20H36O4 — CID 101298146

IUPAC[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CCC(COC(=O)CCCCC)CC1
InChIInChI=1S/C20H36O4/c1-3-5-7-9-19(21)23-15-17-11-13-18(14-12-17)16-24-20(22)10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyXMYORGLLERONAA-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.04
Rot. Bonds12

About [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate

[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate (PubChem CID 101298146) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate.

Molecular Properties

Compound Name[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
PubChem CID101298146
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CCC(COC(=O)CCCCC)CC1
InChIInChI=1S/C20H36O4/c1-3-5-7-9-19(21)23-15-17-11-13-18(14-12-17)16-24-20(22)10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyXMYORGLLERONAA-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
cycloheptylmethyl hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl tridecanoate
CID 54548120
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
9-cyclopropylnonyl hexanoate
CID 21445837
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
CID 166809617
1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate
CID 118553579

Frequently Asked Questions

What is the IUPAC name of [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate?
The IUPAC name of [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate (CID 101298146) is [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate.
What is the SMILES notation for [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate?
The canonical SMILES for [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate is CCCCCC(=O)OCC1CCC(COC(=O)CCCCC)CC1.
What is the InChIKey of [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate?
The InChIKey is XMYORGLLERONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-9-19(21)23-15-17-11-13-18(14-12-17)16-24-20(22)10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate?
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate has a molecular weight of 340.50 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate is sourced from PubChem (CID 101298146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).