dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate

C27H50O6 — CID 70214331

IUPACdodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
SMILESCCCCCCCCCCCCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1
InChIInChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-15-33-27(28)20-24(26-22-30-17-19-32-26)14-13-23(2)25-21-29-16-18-31-25/h23-26H,3-22H2,1-2H3
InChIKeyDZNQWOUPYAUUGB-UHFFFAOYSA-N
MW470.69 g/mol
LogP5.70
Rot. Bonds18

About dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate

dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate (PubChem CID 70214331) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate.

Molecular Properties

Compound Namedodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
PubChem CID70214331
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Namedodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
SMILESCCCCCCCCCCCCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1
InChIInChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-15-33-27(28)20-24(26-22-30-17-19-32-26)14-13-23(2)25-21-29-16-18-31-25/h23-26H,3-22H2,1-2H3
InChIKeyDZNQWOUPYAUUGB-UHFFFAOYSA-N
XLogP5.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The IUPAC name of dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate (CID 70214331) is dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate.
What is the SMILES notation for dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The canonical SMILES for dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate is CCCCCCCCCCCCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1.
What is the InChIKey of dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The InChIKey is DZNQWOUPYAUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-3-4-5-6-7-8-9-10-11-12-15-33-27(28)20-24(26-22-30-17-19-32-26)14-13-23(2)25-21-29-16-18-31-25/h23-26H,3-22H2,1-2H3.
What are the key properties of dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate has a molecular weight of 470.69 g/mol, XLogP of 5.70, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,6-bis(1,4-dioxan-2-yl)heptanoate is sourced from PubChem (CID 70214331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).