2-(2-butyloctanoyloxy)acetic acid

C14H26O4 — CID 11601324

IUPAC2-(2-butyloctanoyloxy)acetic acid
SMILESCCCCCCC(CCCC)C(=O)OCC(=O)O
InChIInChI=1S/C14H26O4/c1-3-5-7-8-10-12(9-6-4-2)14(17)18-11-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyHZJJBRYMPNETFN-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds11

About 2-(2-butyloctanoyloxy)acetic acid

2-(2-butyloctanoyloxy)acetic acid (PubChem CID 11601324) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2-butyloctanoyloxy)acetic acid.

Molecular Properties

Compound Name2-(2-butyloctanoyloxy)acetic acid
PubChem CID11601324
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-(2-butyloctanoyloxy)acetic acid
SMILESCCCCCCC(CCCC)C(=O)OCC(=O)O
InChIInChI=1S/C14H26O4/c1-3-5-7-8-10-12(9-6-4-2)14(17)18-11-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyHZJJBRYMPNETFN-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
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

2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
2-(2-ethyloctanoyloxy)acetic acid
CID 87270647
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
butyl 2-butyldocosanoate
CID 175080024
octyl 2-butyldocosanoate
CID 174740469
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctanoyloxy)acetic acid?
The IUPAC name of 2-(2-butyloctanoyloxy)acetic acid (CID 11601324) is 2-(2-butyloctanoyloxy)acetic acid.
What is the SMILES notation for 2-(2-butyloctanoyloxy)acetic acid?
The canonical SMILES for 2-(2-butyloctanoyloxy)acetic acid is CCCCCCC(CCCC)C(=O)OCC(=O)O.
What is the InChIKey of 2-(2-butyloctanoyloxy)acetic acid?
The InChIKey is HZJJBRYMPNETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-7-8-10-12(9-6-4-2)14(17)18-11-13(15)16/h12H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-butyloctanoyloxy)acetic acid?
2-(2-butyloctanoyloxy)acetic acid has a molecular weight of 258.36 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctanoyloxy)acetic acid is sourced from PubChem (CID 11601324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).