(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one

C10H18O3 — CID 12027932

IUPAC(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H18O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyQFGURDPCRYYSEB-VIFPVBQESA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds3

About (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 12027932) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID12027932
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H18O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyQFGURDPCRYYSEB-VIFPVBQESA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one (CID 12027932) is (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one is CCCC[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is QFGURDPCRYYSEB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-9-8(11)7-12-10(2,3)13-9/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 186.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 12027932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).