(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate

C9H15ClO4 — CID 19384829

IUPAC(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate
SMILESCC1(COC(=O)Cl)COC(C)(C)OC1
InChIInChI=1S/C9H15ClO4/c1-8(2)13-5-9(3,6-14-8)4-12-7(10)11/h4-6H2,1-3H3
InChIKeyNFDRDEYTZQWRDI-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.15
Rot. Bonds2

About (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate

(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate (PubChem CID 19384829) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate
PubChem CID19384829
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate
SMILESCC1(COC(=O)Cl)COC(C)(C)OC1
InChIInChI=1S/C9H15ClO4/c1-8(2)13-5-9(3,6-14-8)4-12-7(10)11/h4-6H2,1-3H3
InChIKeyNFDRDEYTZQWRDI-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate?
The IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate (CID 19384829) is (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate.
What is the SMILES notation for (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate?
The canonical SMILES for (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate is CC1(COC(=O)Cl)COC(C)(C)OC1.
What is the InChIKey of (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate?
The InChIKey is NFDRDEYTZQWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-8(2)13-5-9(3,6-14-8)4-12-7(10)11/h4-6H2,1-3H3.
What are the key properties of (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate?
(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate has a molecular weight of 222.67 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl carbonochloridate is sourced from PubChem (CID 19384829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).