2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane

C28H56O4 — CID 14970493

IUPAC2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane
SMILESCCCCCCCCCCCCCCC1COCCCOC(C)(C)C(C)(C)OCCCO1
InChIInChI=1S/C28H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25-29-21-18-23-31-27(2,3)28(4,5)32-24-19-22-30-26/h26H,6-25H2,1-5H3
InChIKeyAGCBIBHANSJWDX-UHFFFAOYSA-N
MW456.75 g/mol
LogP7.86
Rot. Bonds13

About 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane

2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane (PubChem CID 14970493) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane
PubChem CID14970493
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane
SMILESCCCCCCCCCCCCCCC1COCCCOC(C)(C)C(C)(C)OCCCO1
InChIInChI=1S/C28H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25-29-21-18-23-31-27(2,3)28(4,5)32-24-19-22-30-26/h26H,6-25H2,1-5H3
InChIKeyAGCBIBHANSJWDX-UHFFFAOYSA-N
XLogP7.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane?
The IUPAC name of 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane (CID 14970493) is 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane.
What is the SMILES notation for 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane?
The canonical SMILES for 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane is CCCCCCCCCCCCCCC1COCCCOC(C)(C)C(C)(C)OCCCO1.
What is the InChIKey of 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane?
The InChIKey is AGCBIBHANSJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25-29-21-18-23-31-27(2,3)28(4,5)32-24-19-22-30-26/h26H,6-25H2,1-5H3.
What are the key properties of 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane?
2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane has a molecular weight of 456.75 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-9-tetradecyl-1,4,8,11-tetraoxacyclotetradecane is sourced from PubChem (CID 14970493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).