(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate

C22H44O4S — CID 87916159

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate
SMILESCC1(C)OCC(CO)O1.CCCCCCCCCCCCCCOC(C)=S
InChIInChI=1S/C16H32OS.C6H12O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18;1-6(2)8-4-5(3-7)9-6/h3-15H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyQLZXRVYREYVLJV-UHFFFAOYSA-N
MW404.66 g/mol
LogP6.18
Rot. Bonds14

About (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate (PubChem CID 87916159) has the molecular formula C22H44O4S and a molecular weight of 404.66 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate
PubChem CID87916159
Molecular FormulaC22H44O4S
Molecular Weight404.66 g/mol
Exact Mass404.30
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate
SMILESCC1(C)OCC(CO)O1.CCCCCCCCCCCCCCOC(C)=S
InChIInChI=1S/C16H32OS.C6H12O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18;1-6(2)8-4-5(3-7)9-6/h3-15H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyQLZXRVYREYVLJV-UHFFFAOYSA-N
XLogP6.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate (CID 87916159) is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate is CC1(C)OCC(CO)O1.CCCCCCCCCCCCCCOC(C)=S.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate?
The InChIKey is QLZXRVYREYVLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS.C6H12O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18;1-6(2)8-4-5(3-7)9-6/h3-15H2,1-2H3;5,7H,3-4H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate has a molecular weight of 404.66 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;O-tetradecyl ethanethioate is sourced from PubChem (CID 87916159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).