4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate

C22H34O8 — CID 23561402

IUPAC4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C22H34O8/c1-3-19(23)27-15-9-5-7-13-21(25)29-17-11-12-18-30-22(26)14-8-6-10-16-28-20(24)4-2/h3-4H,1-2,5-18H2
InChIKeyHQZAPBIDILSEIZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.43
Rot. Bonds19

About 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate

4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate (PubChem CID 23561402) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate
PubChem CID23561402
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C22H34O8/c1-3-19(23)27-15-9-5-7-13-21(25)29-17-11-12-18-30-22(26)14-8-6-10-16-28-20(24)4-2/h3-4H,1-2,5-18H2
InChIKeyHQZAPBIDILSEIZ-UHFFFAOYSA-N
XLogP3.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate?
The IUPAC name of 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate (CID 23561402) is 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCCCCOC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate?
The InChIKey is HQZAPBIDILSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8/c1-3-19(23)27-15-9-5-7-13-21(25)29-17-11-12-18-30-22(26)14-8-6-10-16-28-20(24)4-2/h3-4H,1-2,5-18H2.
What are the key properties of 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate?
4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate has a molecular weight of 426.51 g/mol, XLogP of 3.43, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 23561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).