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

C14H24O4 — CID 13021471

IUPAC2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C14H24O4/c1-3-4-5-7-13(2)11-6-8-14(18-11,10-17-13)9-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyDHMGFJIAYGKOPZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.75
Rot. Bonds6

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

2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (PubChem CID 13021471) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
PubChem CID13021471
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C14H24O4/c1-3-4-5-7-13(2)11-6-8-14(18-11,10-17-13)9-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyDHMGFJIAYGKOPZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.75
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-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (CID 13021471) is 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is CCCCCC1(C)OCC2(CC(=O)O)CCC1O2.
What is the InChIKey of 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The InChIKey is DHMGFJIAYGKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-4-5-7-13(2)11-6-8-14(18-11,10-17-13)9-12(15)16/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid has a molecular weight of 256.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is sourced from PubChem (CID 13021471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).