(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one

C10H16O3 — CID 102577225

IUPAC(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CC[C@]1(C)OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O3/c1-5-6-10(4)8(11)7-12-9(2,3)13-10/h5H,1,6-7H2,2-4H3/t10-/m0/s1
InChIKeyXOVQFDAAIRTIQB-JTQLQIEISA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds2

About (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one

(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one (PubChem CID 102577225) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one
PubChem CID102577225
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CC[C@]1(C)OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O3/c1-5-6-10(4)8(11)7-12-9(2,3)13-10/h5H,1,6-7H2,2-4H3/t10-/m0/s1
InChIKeyXOVQFDAAIRTIQB-JTQLQIEISA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one (CID 102577225) is (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one is C=CC[C@]1(C)OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The InChIKey is XOVQFDAAIRTIQB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-10(4)8(11)7-12-9(2,3)13-10/h5H,1,6-7H2,2-4H3/t10-/m0/s1.
What are the key properties of (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
(4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,4-trimethyl-4-prop-2-enyl-1,3-dioxan-5-one is sourced from PubChem (CID 102577225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).