methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate

C22H42O4 — CID 11474186

IUPACmethyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
SMILESCCCCCCCCCCCCC[C@@H]1C[C@@H](CC(=O)OC)OC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-21(23)24-4)26-22(2,3)25-19/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1
InChIKeyVNYRQXCOTQRNTP-UXHICEINSA-N
MW370.57 g/mol
LogP6.16
Rot. Bonds14

About methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate

methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate (PubChem CID 11474186) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
PubChem CID11474186
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namemethyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
SMILESCCCCCCCCCCCCC[C@@H]1C[C@@H](CC(=O)OC)OC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-21(23)24-4)26-22(2,3)25-19/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1
InChIKeyVNYRQXCOTQRNTP-UXHICEINSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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 methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate (CID 11474186) is methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate is CCCCCCCCCCCCC[C@@H]1C[C@@H](CC(=O)OC)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VNYRQXCOTQRNTP-UXHICEINSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-21(23)24-4)26-22(2,3)25-19/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate has a molecular weight of 370.57 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).