8-(3-carboxypropoxy)octanoic acid

C12H22O5 — CID 154155651

IUPAC8-(3-carboxypropoxy)octanoic acid
SMILESO=C(O)CCCCCCCOCCCC(=O)O
InChIInChI=1S/C12H22O5/c13-11(14)7-4-2-1-3-5-9-17-10-6-8-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyMYGWRPQXMWHUFO-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.29
Rot. Bonds12

About 8-(3-carboxypropoxy)octanoic acid

8-(3-carboxypropoxy)octanoic acid (PubChem CID 154155651) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 8-(3-carboxypropoxy)octanoic acid.

Molecular Properties

Compound Name8-(3-carboxypropoxy)octanoic acid
PubChem CID154155651
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name8-(3-carboxypropoxy)octanoic acid
SMILESO=C(O)CCCCCCCOCCCC(=O)O
InChIInChI=1S/C12H22O5/c13-11(14)7-4-2-1-3-5-9-17-10-6-8-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyMYGWRPQXMWHUFO-UHFFFAOYSA-N
XLogP2.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 89280169
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CID 15409527
5-[2-[2-[2-(5-aminopentoxy)ethoxy]ethoxy]ethoxy]pentanoic acid
CID 137483570
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 8-(3-carboxypropoxy)octanoic acid?
The IUPAC name of 8-(3-carboxypropoxy)octanoic acid (CID 154155651) is 8-(3-carboxypropoxy)octanoic acid.
What is the SMILES notation for 8-(3-carboxypropoxy)octanoic acid?
The canonical SMILES for 8-(3-carboxypropoxy)octanoic acid is O=C(O)CCCCCCCOCCCC(=O)O.
What is the InChIKey of 8-(3-carboxypropoxy)octanoic acid?
The InChIKey is MYGWRPQXMWHUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c13-11(14)7-4-2-1-3-5-9-17-10-6-8-12(15)16/h1-10H2,(H,13,14)(H,15,16).
What are the key properties of 8-(3-carboxypropoxy)octanoic acid?
8-(3-carboxypropoxy)octanoic acid has a molecular weight of 246.30 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carboxypropoxy)octanoic acid is sourced from PubChem (CID 154155651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).