ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate

C15H28O4 — CID 25059017

IUPACethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
SMILESCCCCC[C@@H]1C[C@H](CC(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C15H28O4/c1-5-7-8-9-12-10-13(11-14(16)17-6-2)19-15(3,4)18-12/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyPXYLGNFVECTYFH-CHWSQXEVSA-N
MW272.38 g/mol
LogP3.43
Rot. Bonds7

About ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate (PubChem CID 25059017) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
PubChem CID25059017
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nameethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
SMILESCCCCC[C@@H]1C[C@H](CC(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C15H28O4/c1-5-7-8-9-12-10-13(11-14(16)17-6-2)19-15(3,4)18-12/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyPXYLGNFVECTYFH-CHWSQXEVSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.43
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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Related Compounds

Cryptocaryolone diacetate
CID 11771797
[(2R,4R)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
CID 162957292
methyl 2-((4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
CID 29941227
Ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 163240151
methyl 2-[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]acetate
CID 172214618
tert-butyl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate
CID 14434698
2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 10889255
(-)-Crytpocaryolone diacetate
CID 11255915
[(4r,6r)-2,2-Dimethyl-6-pentyl-1,3-dioxan-4-yl]-acetaldehyde
CID 11470213
methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
CID 11474186
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
Methyl 2-[2-(2-methoxy-2-oxoethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 14735319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate (CID 25059017) is ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate is CCCCC[C@@H]1C[C@H](CC(=O)OCC)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate?
The InChIKey is PXYLGNFVECTYFH-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-8-9-12-10-13(11-14(16)17-6-2)19-15(3,4)18-12/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate has a molecular weight of 272.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 25059017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).