ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate

C14H28O4 — CID 142102462

IUPACethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate
SMILESCC.CC(C)OC(=O)C[C@H]1C[C@@H](C)OC(C)(C)O1
InChIInChI=1S/C12H22O4.C2H6/c1-8(2)14-11(13)7-10-6-9(3)15-12(4,5)16-10;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-;/m1./s1
InChIKeyMJHTYZUQJZIRBM-DHTOPLTISA-N
MW260.37 g/mol
LogP3.28
Rot. Bonds3

About ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate

ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 142102462) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate
PubChem CID142102462
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate
SMILESCC.CC(C)OC(=O)C[C@H]1C[C@@H](C)OC(C)(C)O1
InChIInChI=1S/C12H22O4.C2H6/c1-8(2)14-11(13)7-10-6-9(3)15-12(4,5)16-10;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-;/m1./s1
InChIKeyMJHTYZUQJZIRBM-DHTOPLTISA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate (CID 142102462) is ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate is CC.CC(C)OC(=O)C[C@H]1C[C@@H](C)OC(C)(C)O1.
What is the InChIKey of ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is MJHTYZUQJZIRBM-DHTOPLTISA-N. The full InChI is InChI=1S/C12H22O4.C2H6/c1-8(2)14-11(13)7-10-6-9(3)15-12(4,5)16-10;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-;/m1./s1.
What are the key properties of ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate?
ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 260.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 142102462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).