1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one

C23H44O4 — CID 538731

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-25-19-22-20-26-23(2,3)27-22/h22H,4-20H2,1-3H3
InChIKeyWJEHAUVGPKMKNH-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.20
Rot. Bonds18

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one (PubChem CID 538731) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one
PubChem CID538731
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-25-19-22-20-26-23(2,3)27-22/h22H,4-20H2,1-3H3
InChIKeyWJEHAUVGPKMKNH-UHFFFAOYSA-N
XLogP6.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.20
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 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one (CID 538731) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one is CCCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one?
The InChIKey is WJEHAUVGPKMKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-25-19-22-20-26-23(2,3)27-22/h22H,4-20H2,1-3H3.
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one has a molecular weight of 384.60 g/mol, XLogP of 6.20, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]heptadecan-2-one is sourced from PubChem (CID 538731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).