(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate

C32H54O6 — CID 56925537

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC2COC(C)(C)O2)c1
InChIInChI=1S/C32H54O6/c1-6-7-8-16-19-31(2,3)26-21-27(33)23-28(22-26)35-20-17-14-12-10-9-11-13-15-18-30(34)36-24-29-25-37-32(4,5)38-29/h21-23,29,33H,6-20,24-25H2,1-5H3
InChIKeyGWVRMNQFKUFNEC-UHFFFAOYSA-N
MW534.78 g/mol
LogP8.22
Rot. Bonds20

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate (PubChem CID 56925537) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
PubChem CID56925537
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC2COC(C)(C)O2)c1
InChIInChI=1S/C32H54O6/c1-6-7-8-16-19-31(2,3)26-21-27(33)23-28(22-26)35-20-17-14-12-10-9-11-13-15-18-30(34)36-24-29-25-37-32(4,5)38-29/h21-23,29,33H,6-20,24-25H2,1-5H3
InChIKeyGWVRMNQFKUFNEC-UHFFFAOYSA-N
XLogP8.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 58.22
H-Bond Donors ≤ 51
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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate (CID 56925537) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate is CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC2COC(C)(C)O2)c1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate?
The InChIKey is GWVRMNQFKUFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6/c1-6-7-8-16-19-31(2,3)26-21-27(33)23-28(22-26)35-20-17-14-12-10-9-11-13-15-18-30(34)36-24-29-25-37-32(4,5)38-29/h21-23,29,33H,6-20,24-25H2,1-5H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate has a molecular weight of 534.78 g/mol, XLogP of 8.22, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate is sourced from PubChem (CID 56925537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).