(6S)-6-pentyl-1,3-dioxan-4-one

C9H16O3 — CID 131848789

IUPAC(6S)-6-pentyl-1,3-dioxan-4-one
SMILESCCCCC[C@H]1CC(=O)OCO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8-6-9(10)12-7-11-8/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyLDOGEVWXAGAVSG-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds4

About (6S)-6-pentyl-1,3-dioxan-4-one

(6S)-6-pentyl-1,3-dioxan-4-one (PubChem CID 131848789) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (6S)-6-pentyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(6S)-6-pentyl-1,3-dioxan-4-one
PubChem CID131848789
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(6S)-6-pentyl-1,3-dioxan-4-one
SMILESCCCCC[C@H]1CC(=O)OCO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8-6-9(10)12-7-11-8/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyLDOGEVWXAGAVSG-QMMMGPOBSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-6-pentyl-1,3-dioxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate
CID 10038236
2H-Pyran-2-acetic acid, tetrahydro-6-tridecyl-, methyl ester
CID 5273616
methyl 2-[(3S,6R)-6-methoxy-6-pentyldioxan-3-yl]acetate
CID 44376344
methyl 2-[(3R,6R)-6-methoxy-6-pentyldioxan-3-yl]acetate
CID 44376366
Methyl 2-(6-methoxy-6-methyldioxan-3-yl)acetate
CID 11241152
methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate
CID 162870264
Methyl 3-methoxydecanoate
CID 14670805
Ethyl tetrahydro-2H-pyran-2-ylacetate
CID 558877
Methyl 3-methoxyheptanoate
CID 13498510
Methyl 3-methoxyundecanoate
CID 21678128
Methyl 3-methoxydodecanoate
CID 91697245
1,3-Dioxan-4-one, 2-heptyl-6-methyl
CID 550334

Frequently Asked Questions

What is the IUPAC name of (6S)-6-pentyl-1,3-dioxan-4-one?
The IUPAC name of (6S)-6-pentyl-1,3-dioxan-4-one (CID 131848789) is (6S)-6-pentyl-1,3-dioxan-4-one.
What is the SMILES notation for (6S)-6-pentyl-1,3-dioxan-4-one?
The canonical SMILES for (6S)-6-pentyl-1,3-dioxan-4-one is CCCCC[C@H]1CC(=O)OCO1.
What is the InChIKey of (6S)-6-pentyl-1,3-dioxan-4-one?
The InChIKey is LDOGEVWXAGAVSG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-8-6-9(10)12-7-11-8/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (6S)-6-pentyl-1,3-dioxan-4-one?
(6S)-6-pentyl-1,3-dioxan-4-one has a molecular weight of 172.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-pentyl-1,3-dioxan-4-one is sourced from PubChem (CID 131848789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).