(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one

C16H28O4 — CID 135030980

IUPAC(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
SMILESCCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC1=O
InChIInChI=1S/C16H28O4/c1-3-5-6-7-15-14(17)9-8-13(20-15)12-16(4-2)18-10-11-19-16/h13,15H,3-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyWYJMHDMDRHJTSM-UKRRQHHQSA-N
MW284.40 g/mol
LogP3.23
Rot. Bonds7

About (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one

(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one (PubChem CID 135030980) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one.

Molecular Properties

Compound Name(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
PubChem CID135030980
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
SMILESCCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC1=O
InChIInChI=1S/C16H28O4/c1-3-5-6-7-15-14(17)9-8-13(20-15)12-16(4-2)18-10-11-19-16/h13,15H,3-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyWYJMHDMDRHJTSM-UKRRQHHQSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.23
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 (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one?
The IUPAC name of (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one (CID 135030980) is (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one.
What is the SMILES notation for (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one?
The canonical SMILES for (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one is CCCCC[C@H]1O[C@@H](CC2(CC)OCCO2)CCC1=O.
What is the InChIKey of (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one?
The InChIKey is WYJMHDMDRHJTSM-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-6-7-15-14(17)9-8-13(20-15)12-16(4-2)18-10-11-19-16/h13,15H,3-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one?
(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one has a molecular weight of 284.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one is sourced from PubChem (CID 135030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).