ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate

C22H40O4 — CID 11728331

IUPACethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate
SMILESCCCCCCC1(CCCCCC/C=C/CCC(=O)OCC)OCCO1
InChIInChI=1S/C22H40O4/c1-3-5-6-14-17-22(25-19-20-26-22)18-15-12-10-8-7-9-11-13-16-21(23)24-4-2/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+
InChIKeyBXQPPCQAYWVWGG-PKNBQFBNSA-N
MW368.56 g/mol
LogP5.94
Rot. Bonds16

About ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate

ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate (PubChem CID 11728331) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate
PubChem CID11728331
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nameethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate
SMILESCCCCCCC1(CCCCCC/C=C/CCC(=O)OCC)OCCO1
InChIInChI=1S/C22H40O4/c1-3-5-6-14-17-22(25-19-20-26-22)18-15-12-10-8-7-9-11-13-16-21(23)24-4-2/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+
InChIKeyBXQPPCQAYWVWGG-PKNBQFBNSA-N
XLogP5.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate?
The IUPAC name of ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate (CID 11728331) is ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate.
What is the SMILES notation for ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate?
The canonical SMILES for ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate is CCCCCCC1(CCCCCC/C=C/CCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate?
The InChIKey is BXQPPCQAYWVWGG-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-6-14-17-22(25-19-20-26-22)18-15-12-10-8-7-9-11-13-16-21(23)24-4-2/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate?
ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enoate is sourced from PubChem (CID 11728331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).