2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one

C24H46O4 — CID 68968818

IUPAC2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCCCCCC1(OC(C)C)OCC(=O)CO1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28-22(2)3)26-20-23(25)21-27-24/h22H,4-21H2,1-3H3
InChIKeyWNWKADOREOSCIB-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.94
Rot. Bonds18

About 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one

2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one (PubChem CID 68968818) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one
PubChem CID68968818
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCCCCCC1(OC(C)C)OCC(=O)CO1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28-22(2)3)26-20-23(25)21-27-24/h22H,4-21H2,1-3H3
InChIKeyWNWKADOREOSCIB-UHFFFAOYSA-N
XLogP6.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one?
The IUPAC name of 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one (CID 68968818) is 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one.
What is the SMILES notation for 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one?
The canonical SMILES for 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one is CCCCCCCCCCCCCCCCCC1(OC(C)C)OCC(=O)CO1.
What is the InChIKey of 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one?
The InChIKey is WNWKADOREOSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28-22(2)3)26-20-23(25)21-27-24/h22H,4-21H2,1-3H3.
What are the key properties of 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one?
2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one has a molecular weight of 398.63 g/mol, XLogP of 6.94, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one is sourced from PubChem (CID 68968818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).