4-octadecyl-1,3-dioxolan-2-one

C21H40O3 — CID 139653097

IUPAC4-octadecyl-1,3-dioxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCC1COC(=O)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-23-21(22)24-20/h20H,2-19H2,1H3
InChIKeyLFGAISPTGICNMM-UHFFFAOYSA-N
MW340.55 g/mol
LogP7.17
Rot. Bonds17

About 4-octadecyl-1,3-dioxolan-2-one

4-octadecyl-1,3-dioxolan-2-one (PubChem CID 139653097) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 4-octadecyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-octadecyl-1,3-dioxolan-2-one
PubChem CID139653097
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name4-octadecyl-1,3-dioxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCC1COC(=O)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-23-21(22)24-20/h20H,2-19H2,1H3
InChIKeyLFGAISPTGICNMM-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 57.17
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

(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
(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 4-octadecyl-1,3-dioxolan-2-one?
The IUPAC name of 4-octadecyl-1,3-dioxolan-2-one (CID 139653097) is 4-octadecyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-octadecyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-octadecyl-1,3-dioxolan-2-one is CCCCCCCCCCCCCCCCCCC1COC(=O)O1.
What is the InChIKey of 4-octadecyl-1,3-dioxolan-2-one?
The InChIKey is LFGAISPTGICNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-23-21(22)24-20/h20H,2-19H2,1H3.
What are the key properties of 4-octadecyl-1,3-dioxolan-2-one?
4-octadecyl-1,3-dioxolan-2-one has a molecular weight of 340.55 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-1,3-dioxolan-2-one is sourced from PubChem (CID 139653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).