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

C9H16O3 — CID 14335024

IUPAC(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one
SMILESCC(C)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C9H16O3/c1-6(2)8-7(10)5-11-9(3,4)12-8/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyLXFBUSBNLKTKPN-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds1

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

(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one (PubChem CID 14335024) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one
PubChem CID14335024
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one
SMILESCC(C)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C9H16O3/c1-6(2)8-7(10)5-11-9(3,4)12-8/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyLXFBUSBNLKTKPN-QMMMGPOBSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one?
The IUPAC name of (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one (CID 14335024) is (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one is CC(C)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one?
The InChIKey is LXFBUSBNLKTKPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8-7(10)5-11-9(3,4)12-8/h6,8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one?
(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one is sourced from PubChem (CID 14335024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).