2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid

C15H26O4 — CID 70468331

IUPAC2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C15H26O4/c1-3-4-5-6-8-14(2)12-7-9-15(19-12,11-18-14)10-13(16)17/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyBICASNMKLYONIN-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.14
Rot. Bonds7

About 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid

2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (PubChem CID 70468331) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
PubChem CID70468331
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C15H26O4/c1-3-4-5-6-8-14(2)12-7-9-15(19-12,11-18-14)10-13(16)17/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyBICASNMKLYONIN-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.14
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 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The IUPAC name of 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (CID 70468331) is 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The canonical SMILES for 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is CCCCCCC1(C)OCC2(CC(=O)O)CCC1O2.
What is the InChIKey of 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The InChIKey is BICASNMKLYONIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-5-6-8-14(2)12-7-9-15(19-12,11-18-14)10-13(16)17/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid has a molecular weight of 270.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is sourced from PubChem (CID 70468331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).