[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate

C28H50O5 — CID 172522179

IUPAC[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
SMILESCCCCOCC(COC(=O)CCC1CCC(C)CC1)COC(=O)CCC1CCC(C)CC1
InChIInChI=1S/C28H50O5/c1-4-5-18-31-19-26(20-32-27(29)16-14-24-10-6-22(2)7-11-24)21-33-28(30)17-15-25-12-8-23(3)9-13-25/h22-26H,4-21H2,1-3H3
InChIKeyAFAGWEVGCJYDRX-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.72
Rot. Bonds15

About [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate

[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate (PubChem CID 172522179) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate.

Molecular Properties

Compound Name[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
PubChem CID172522179
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
SMILESCCCCOCC(COC(=O)CCC1CCC(C)CC1)COC(=O)CCC1CCC(C)CC1
InChIInChI=1S/C28H50O5/c1-4-5-18-31-19-26(20-32-27(29)16-14-24-10-6-22(2)7-11-24)21-33-28(30)17-15-25-12-8-23(3)9-13-25/h22-26H,4-21H2,1-3H3
InChIKeyAFAGWEVGCJYDRX-UHFFFAOYSA-N
XLogP6.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
CID 169057635
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
propyl 3-cyclopentylpropanoate
CID 43389546
13-cyclopropyltridecyl pentanoate
CID 54121613
butyl 4-cyclopentylbutanoate
CID 175866077
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
9-cyclopropylnonyl hexanoate
CID 21445837
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl butanoate
CID 21445863

Frequently Asked Questions

What is the IUPAC name of [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The IUPAC name of [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate (CID 172522179) is [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate.
What is the SMILES notation for [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The canonical SMILES for [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate is CCCCOCC(COC(=O)CCC1CCC(C)CC1)COC(=O)CCC1CCC(C)CC1.
What is the InChIKey of [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The InChIKey is AFAGWEVGCJYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-4-5-18-31-19-26(20-32-27(29)16-14-24-10-6-22(2)7-11-24)21-33-28(30)17-15-25-12-8-23(3)9-13-25/h22-26H,4-21H2,1-3H3.
What are the key properties of [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate has a molecular weight of 466.70 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate is sourced from PubChem (CID 172522179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).