3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid

C22H42O4 — CID 70861738

IUPAC3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid
SMILESCC1OC(CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O)O1
InChIInChI=1S/C22H42O4/c1-18-25-20(26-18)17-22(4,5)15-13-11-9-7-6-8-10-12-14-21(2,3)16-19(23)24/h18,20H,6-17H2,1-5H3,(H,23,24)
InChIKeyWMBRMHBUEDGINO-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.52
Rot. Bonds15

About 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid

3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid (PubChem CID 70861738) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid.

Molecular Properties

Compound Name3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid
PubChem CID70861738
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid
SMILESCC1OC(CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O)O1
InChIInChI=1S/C22H42O4/c1-18-25-20(26-18)17-22(4,5)15-13-11-9-7-6-8-10-12-14-21(2,3)16-19(23)24/h18,20H,6-17H2,1-5H3,(H,23,24)
InChIKeyWMBRMHBUEDGINO-UHFFFAOYSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid?
The IUPAC name of 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid (CID 70861738) is 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid.
What is the SMILES notation for 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid?
The canonical SMILES for 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid is CC1OC(CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O)O1.
What is the InChIKey of 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid?
The InChIKey is WMBRMHBUEDGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-18-25-20(26-18)17-22(4,5)15-13-11-9-7-6-8-10-12-14-21(2,3)16-19(23)24/h18,20H,6-17H2,1-5H3,(H,23,24).
What are the key properties of 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid?
3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid is sourced from PubChem (CID 70861738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).