2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane

C23H46O2 — CID 91743164

IUPAC2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane
SMILESCC(C)CCCCCCCCCCCCCCCC1COC(C)(C)O1
InChIInChI=1S/C23H46O2/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-20-24-23(3,4)25-22/h21-22H,5-20H2,1-4H3
InChIKeyLCOQNGXDQXABDB-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.65
Rot. Bonds16

About 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane

2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane (PubChem CID 91743164) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane
PubChem CID91743164
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane
SMILESCC(C)CCCCCCCCCCCCCCCC1COC(C)(C)O1
InChIInChI=1S/C23H46O2/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-20-24-23(3,4)25-22/h21-22H,5-20H2,1-4H3
InChIKeyLCOQNGXDQXABDB-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isotridecane, 1,1'-[(methylheptylidene)bis(oxy)]bis-
CID 172000
4-Isopropyl-2-pentadecyl-1,3-dioxolane
CID 575374
2-(1-Methyldecyl)-1,3-dioxolane
CID 11971393
(4R)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane
CID 10810105
(4S)-2,2-Dimethyl-4-[(octadecyloxy)methyl]-1,3-dioxolane
CID 18600939
2-Heptyl-2-hexyl-1,3-dioxolane
CID 71373599
4,4,5-Trimethyl-2-pentadecyl-1,3-dioxolane
CID 575411
1,4-Dioxaspiro(4.11)hexadecane, 2,3-dimethyl-
CID 101926
2-(1-Butylheptyl)-1,3-dioxolane
CID 11971166
2-Dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane
CID 118002486
[1-Decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite
CID 148548846
1,3-Dioxolane, 2,2-dimethyl-4-[(tetradecyloxy)methyl]-
CID 537380

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane (CID 91743164) is 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane is CC(C)CCCCCCCCCCCCCCCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane?
The InChIKey is LCOQNGXDQXABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-21(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-20-24-23(3,4)25-22/h21-22H,5-20H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane?
2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane has a molecular weight of 354.62 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(16-methylheptadecyl)-1,3-dioxolane is sourced from PubChem (CID 91743164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).