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

C12H22O3 — CID 14335022

IUPAC(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-11-10(13)9-14-12(2,3)15-11/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZPHAVTZYPCUWAF-NSHDSACASA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds5

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

(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 14335022) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID14335022
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-11-10(13)9-14-12(2,3)15-11/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZPHAVTZYPCUWAF-NSHDSACASA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
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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Launch Full Analysis

Related Compounds

(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
CID 12027932
3-(Ethoxymethoxy)octan-2-one
CID 88003595
3-(Methoxymethoxy)nonan-2-one
CID 10442846
1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one
CID 10849678
2-(2-Tetrahydropyranyloxy)-3-decanone
CID 129866553
2-[(Tetrahydro-2H-pyran-2-yl)oxy]octan-3-one
CID 134861568
(3R)-3-(methoxymethoxy)decan-2-one
CID 134881173
(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
CID 135030980
1-(Methoxymethoxy)decan-2-one
CID 135065656
(4S,6S)-4-hexyl-2,2,4,6-tetramethyl-1,3-dioxan-5-one
CID 135083859
6-Ethoxytridecan-7-one
CID 10243469
1-(1,3-Dioxan-2-yl)heptan-1-one
CID 10679536

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one (CID 14335022) is (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one is CCCCCC[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is ZPHAVTZYPCUWAF-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-8-11-10(13)9-14-12(2,3)15-11/h11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 214.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 14335022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).