[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

C29H54O5 — CID 145087162

IUPAC[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESC=C(CCC1(C)OCC(COC(=O)CCCCCCCCCCC)O1)OCC(CC)CCCC
InChIInChI=1S/C29H54O5/c1-6-9-11-12-13-14-15-16-17-19-28(30)32-23-27-24-33-29(5,34-27)21-20-25(4)31-22-26(8-3)18-10-7-2/h26-27H,4,6-24H2,1-3,5H3
InChIKeyHAOMAYXTOVKFHY-UHFFFAOYSA-N
MW482.75 g/mol
LogP8.11
Rot. Bonds22

About [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (PubChem CID 145087162) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
PubChem CID145087162
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESC=C(CCC1(C)OCC(COC(=O)CCCCCCCCCCC)O1)OCC(CC)CCCC
InChIInChI=1S/C29H54O5/c1-6-9-11-12-13-14-15-16-17-19-28(30)32-23-27-24-33-29(5,34-27)21-20-25(4)31-22-26(8-3)18-10-7-2/h26-27H,4,6-24H2,1-3,5H3
InChIKeyHAOMAYXTOVKFHY-UHFFFAOYSA-N
XLogP8.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The IUPAC name of [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (CID 145087162) is [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.
What is the SMILES notation for [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The canonical SMILES for [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is C=C(CCC1(C)OCC(COC(=O)CCCCCCCCCCC)O1)OCC(CC)CCCC.
What is the InChIKey of [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The InChIKey is HAOMAYXTOVKFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O5/c1-6-9-11-12-13-14-15-16-17-19-28(30)32-23-27-24-33-29(5,34-27)21-20-25(4)31-22-26(8-3)18-10-7-2/h26-27H,4,6-24H2,1-3,5H3.
What are the key properties of [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
[2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate has a molecular weight of 482.75 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-ethylhexoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is sourced from PubChem (CID 145087162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).