(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one

C14H26O3 — CID 135083859

IUPAC(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one
SMILESCCCCCC[C@]1(C)OC(C)(C)O[C@@H](C)C1=O
InChIInChI=1S/C14H26O3/c1-6-7-8-9-10-14(5)12(15)11(2)16-13(3,4)17-14/h11H,6-10H2,1-5H3/t11-,14-/m0/s1
InChIKeyPXZDLKUWQKMSOP-FZMZJTMJSA-N
MW242.36 g/mol
LogP3.46
Rot. Bonds5

About (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one

(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one (PubChem CID 135083859) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one
PubChem CID135083859
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one
SMILESCCCCCC[C@]1(C)OC(C)(C)O[C@@H](C)C1=O
InChIInChI=1S/C14H26O3/c1-6-7-8-9-10-14(5)12(15)11(2)16-13(3,4)17-14/h11H,6-10H2,1-5H3/t11-,14-/m0/s1
InChIKeyPXZDLKUWQKMSOP-FZMZJTMJSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one?
The IUPAC name of (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one (CID 135083859) is (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one is CCCCCC[C@]1(C)OC(C)(C)O[C@@H](C)C1=O.
What is the InChIKey of (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one?
The InChIKey is PXZDLKUWQKMSOP-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-9-10-14(5)12(15)11(2)16-13(3,4)17-14/h11H,6-10H2,1-5H3/t11-,14-/m0/s1.
What are the key properties of (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one?
(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one has a molecular weight of 242.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one is sourced from PubChem (CID 135083859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).