ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate

C14H26O4 — CID 10988967

IUPACethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-7-8-9-12-11(13(15)16-6-2)10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyZDISSVURQXKSKG-VXGBXAGGSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds6

About ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate

ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate (PubChem CID 10988967) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate
PubChem CID10988967
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-7-8-9-12-11(13(15)16-6-2)10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyZDISSVURQXKSKG-VXGBXAGGSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
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 ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate (CID 10988967) is ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate is CCCCC[C@H]1OC(C)(C)OC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate?
The InChIKey is ZDISSVURQXKSKG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-7-8-9-12-11(13(15)16-6-2)10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate?
ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 10988967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).