butane-2,3-diol;octanoic acid

C12H26O4 — CID 174697206

IUPACbutane-2,3-diol;octanoic acid
SMILESCC(O)C(C)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C4H10O2/c1-2-3-4-5-6-7-8(9)10;1-3(5)4(2)6/h2-7H2,1H3,(H,9,10);3-6H,1-2H3
InChIKeyBYVWSTZEIMMJPK-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.18
Rot. Bonds7

About butane-2,3-diol;octanoic acid

butane-2,3-diol;octanoic acid (PubChem CID 174697206) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane-2,3-diol;octanoic acid.

Molecular Properties

Compound Namebutane-2,3-diol;octanoic acid
PubChem CID174697206
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namebutane-2,3-diol;octanoic acid
SMILESCC(O)C(C)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C4H10O2/c1-2-3-4-5-6-7-8(9)10;1-3(5)4(2)6/h2-7H2,1H3,(H,9,10);3-6H,1-2H3
InChIKeyBYVWSTZEIMMJPK-UHFFFAOYSA-N
XLogP2.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
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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henicosane;tetracontanoic acid
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henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;octanoic acid?
The IUPAC name of butane-2,3-diol;octanoic acid (CID 174697206) is butane-2,3-diol;octanoic acid.
What is the SMILES notation for butane-2,3-diol;octanoic acid?
The canonical SMILES for butane-2,3-diol;octanoic acid is CC(O)C(C)O.CCCCCCCC(=O)O.
What is the InChIKey of butane-2,3-diol;octanoic acid?
The InChIKey is BYVWSTZEIMMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10O2/c1-2-3-4-5-6-7-8(9)10;1-3(5)4(2)6/h2-7H2,1H3,(H,9,10);3-6H,1-2H3.
What are the key properties of butane-2,3-diol;octanoic acid?
butane-2,3-diol;octanoic acid has a molecular weight of 234.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;octanoic acid is sourced from PubChem (CID 174697206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).