(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate

C22H42O4 — CID 541241

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-18-20-19-25-22(2,3)26-20/h20H,4-19H2,1-3H3
InChIKeyFUNFISHGHMLDHE-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.16
Rot. Bonds16

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate (PubChem CID 541241) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate
PubChem CID541241
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-18-20-19-25-22(2,3)26-20/h20H,4-19H2,1-3H3
InChIKeyFUNFISHGHMLDHE-UHFFFAOYSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.16
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-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate (CID 541241) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate?
The InChIKey is FUNFISHGHMLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-18-20-19-25-22(2,3)26-20/h20H,4-19H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate has a molecular weight of 370.57 g/mol, XLogP of 6.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate is sourced from PubChem (CID 541241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).