butanoic acid;2-ethyloctanoic acid

C18H36O6 — CID 87720889

IUPACbutanoic acid;2-ethyloctanoic acid
SMILESCCCC(=O)O.CCCC(=O)O.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.2C4H8O2/c1-3-5-6-7-8-9(4-2)10(11)12;2*1-2-3-4(5)6/h9H,3-8H2,1-2H3,(H,11,12);2*2-3H2,1H3,(H,5,6)
InChIKeyJBLFHHMWKYPFEE-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.81
Rot. Bonds11

About butanoic acid;2-ethyloctanoic acid

butanoic acid;2-ethyloctanoic acid (PubChem CID 87720889) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is butanoic acid;2-ethyloctanoic acid.

Molecular Properties

Compound Namebutanoic acid;2-ethyloctanoic acid
PubChem CID87720889
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Namebutanoic acid;2-ethyloctanoic acid
SMILESCCCC(=O)O.CCCC(=O)O.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.2C4H8O2/c1-3-5-6-7-8-9(4-2)10(11)12;2*1-2-3-4(5)6/h9H,3-8H2,1-2H3,(H,11,12);2*2-3H2,1H3,(H,5,6)
InChIKeyJBLFHHMWKYPFEE-UHFFFAOYSA-N
XLogP4.81
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoic acid;2-ethyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
2-ethylhexadecanedioic acid
CID 88785674
2-ethylhexanoic acid;hexadecane
CID 174408772
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-octyltridecanedioic acid
CID 4026101

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-ethyloctanoic acid?
The IUPAC name of butanoic acid;2-ethyloctanoic acid (CID 87720889) is butanoic acid;2-ethyloctanoic acid.
What is the SMILES notation for butanoic acid;2-ethyloctanoic acid?
The canonical SMILES for butanoic acid;2-ethyloctanoic acid is CCCC(=O)O.CCCC(=O)O.CCCCCCC(CC)C(=O)O.
What is the InChIKey of butanoic acid;2-ethyloctanoic acid?
The InChIKey is JBLFHHMWKYPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.2C4H8O2/c1-3-5-6-7-8-9(4-2)10(11)12;2*1-2-3-4(5)6/h9H,3-8H2,1-2H3,(H,11,12);2*2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-ethyloctanoic acid?
butanoic acid;2-ethyloctanoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-ethyloctanoic acid is sourced from PubChem (CID 87720889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).