7-acetyloxyoctanoic acid

C10H18O4 — CID 14119881

IUPAC7-acetyloxyoctanoic acid
SMILESCC(=O)OC(C)CCCCCC(=O)O
InChIInChI=1S/C10H18O4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyBTJWCPHBMRMNJB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.97
Rot. Bonds7

About 7-acetyloxyoctanoic acid

7-acetyloxyoctanoic acid (PubChem CID 14119881) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 7-acetyloxyoctanoic acid.

Molecular Properties

Compound Name7-acetyloxyoctanoic acid
PubChem CID14119881
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name7-acetyloxyoctanoic acid
SMILESCC(=O)OC(C)CCCCCC(=O)O
InChIInChI=1S/C10H18O4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyBTJWCPHBMRMNJB-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.97
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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Related Compounds

(5R)-5-acetyloxyhexanoic acid
CID 87649956
4-acetyloxypentanoic acid
CID 14737198
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
8-oxoundecan-2-yl acetate
CID 57435735
pentacosan-2-yl acetate
CID 173416941
23-docosanoyloxytetracosanoic acid
CID 133050807
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
6-hydroxyhexan-2-yl acetate
CID 15812148
9-acetyloxyhexadecanoic acid
CID 134813994

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxyoctanoic acid?
The IUPAC name of 7-acetyloxyoctanoic acid (CID 14119881) is 7-acetyloxyoctanoic acid.
What is the SMILES notation for 7-acetyloxyoctanoic acid?
The canonical SMILES for 7-acetyloxyoctanoic acid is CC(=O)OC(C)CCCCCC(=O)O.
What is the InChIKey of 7-acetyloxyoctanoic acid?
The InChIKey is BTJWCPHBMRMNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 7-acetyloxyoctanoic acid?
7-acetyloxyoctanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxyoctanoic acid is sourced from PubChem (CID 14119881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).