[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate

C22H40O4 — CID 19960691

IUPAC[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC(C)OCCCC)CCCCCCCCC1
InChIInChI=1S/C22H40O4/c1-5-6-16-24-20(4)25-17-22(18-26-21(23)19(2)3)14-12-10-8-7-9-11-13-15-22/h20H,2,5-18H2,1,3-4H3
InChIKeyJHFOIQXCIUDLOG-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.80
Rot. Bonds10

About [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate

[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (PubChem CID 19960691) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
PubChem CID19960691
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC(C)OCCCC)CCCCCCCCC1
InChIInChI=1S/C22H40O4/c1-5-6-16-24-20(4)25-17-22(18-26-21(23)19(2)3)14-12-10-8-7-9-11-13-15-22/h20H,2,5-18H2,1,3-4H3
InChIKeyJHFOIQXCIUDLOG-UHFFFAOYSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (CID 19960691) is [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(COC(C)OCCCC)CCCCCCCCC1.
What is the InChIKey of [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The InChIKey is JHFOIQXCIUDLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-16-24-20(4)25-17-22(18-26-21(23)19(2)3)14-12-10-8-7-9-11-13-15-22/h20H,2,5-18H2,1,3-4H3.
What are the key properties of [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
[1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-butoxyethoxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 19960691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).