(4R,5S)-4,5-dibutyloxan-2-one

C13H24O2 — CID 101419586

IUPAC(4R,5S)-4,5-dibutyloxan-2-one
SMILESCCCC[C@@H]1COC(=O)C[C@H]1CCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-11-9-13(14)15-10-12(11)8-6-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWSXVZWLMHJFKHH-VXGBXAGGSA-N
MW212.33 g/mol
LogP3.55
Rot. Bonds6

About (4R,5S)-4,5-dibutyloxan-2-one

(4R,5S)-4,5-dibutyloxan-2-one (PubChem CID 101419586) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (4R,5S)-4,5-dibutyloxan-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dibutyloxan-2-one
PubChem CID101419586
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(4R,5S)-4,5-dibutyloxan-2-one
SMILESCCCC[C@@H]1COC(=O)C[C@H]1CCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-11-9-13(14)15-10-12(11)8-6-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWSXVZWLMHJFKHH-VXGBXAGGSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-propyloxan-2-one
CID 89207971
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
5-hydroxy-4-propyloxolan-2-one
CID 23531071
(3S)-3-butyloxetan-2-one
CID 11491937
(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 13414984
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434
4-butyl-1,3-dioxolan-2-one
CID 162009451
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781
5-tridecyloxan-2-one
CID 171636062
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dibutyloxan-2-one?
The IUPAC name of (4R,5S)-4,5-dibutyloxan-2-one (CID 101419586) is (4R,5S)-4,5-dibutyloxan-2-one.
What is the SMILES notation for (4R,5S)-4,5-dibutyloxan-2-one?
The canonical SMILES for (4R,5S)-4,5-dibutyloxan-2-one is CCCC[C@@H]1COC(=O)C[C@H]1CCCC.
What is the InChIKey of (4R,5S)-4,5-dibutyloxan-2-one?
The InChIKey is WSXVZWLMHJFKHH-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-11-9-13(14)15-10-12(11)8-6-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4R,5S)-4,5-dibutyloxan-2-one?
(4R,5S)-4,5-dibutyloxan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dibutyloxan-2-one is sourced from PubChem (CID 101419586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).