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

C20H38O4 — CID 629888

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(21)22-16-18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3
InChIKeyPYLQQVMOUCHKEQ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.38
Rot. Bonds14

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate (PubChem CID 629888) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate
PubChem CID629888
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(21)22-16-18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3
InChIKeyPYLQQVMOUCHKEQ-UHFFFAOYSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.38
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 tetradecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate (CID 629888) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate?
The InChIKey is PYLQQVMOUCHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(21)22-16-18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl tetradecanoate has a molecular weight of 342.52 g/mol, XLogP of 5.38, 14 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 tetradecanoate is sourced from PubChem (CID 629888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).