(4S)-4-octyl-1,3-dioxolan-2-one

C11H20O3 — CID 129382353

IUPAC(4S)-4-octyl-1,3-dioxolan-2-one
SMILESCCCCCCCC[C@H]1COC(=O)O1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyXODUKNUDFZMDRF-JTQLQIEISA-N
MW200.28 g/mol
LogP3.27
Rot. Bonds7

About (4S)-4-octyl-1,3-dioxolan-2-one

(4S)-4-octyl-1,3-dioxolan-2-one (PubChem CID 129382353) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S)-4-octyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-octyl-1,3-dioxolan-2-one
PubChem CID129382353
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S)-4-octyl-1,3-dioxolan-2-one
SMILESCCCCCCCC[C@H]1COC(=O)O1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyXODUKNUDFZMDRF-JTQLQIEISA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.27
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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Related Compounds

4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
4-butyl-1,3-dioxolan-2-one
CID 162009451
4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one
CID 162277518
4-dodecyloxetan-2-one
CID 90110174
(2E)-2-ethylidene-4-hexyl-1,3-dioxolane
CID 70507819
4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one
CID 102110649
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
CID 46830433
hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125752
5-(2-oxo-1,3-dioxolan-4-yl)pentyl 2,2-dimethylbutanoate
CID 59566554
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996

Frequently Asked Questions

What is the IUPAC name of (4S)-4-octyl-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-octyl-1,3-dioxolan-2-one (CID 129382353) is (4S)-4-octyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-octyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-octyl-1,3-dioxolan-2-one is CCCCCCCC[C@H]1COC(=O)O1.
What is the InChIKey of (4S)-4-octyl-1,3-dioxolan-2-one?
The InChIKey is XODUKNUDFZMDRF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-octyl-1,3-dioxolan-2-one?
(4S)-4-octyl-1,3-dioxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-octyl-1,3-dioxolan-2-one is sourced from PubChem (CID 129382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).