butane-1,4-diol;bis(4-oxopentanoic acid)

C14H26O8 — CID 87560661

IUPACbutane-1,4-diol;bis(4-oxopentanoic acid)
SMILESCC(=O)CCC(=O)O.CC(=O)CCC(=O)O.OCCCCO
InChIInChI=1S/2C5H8O3.C4H10O2/c2*1-4(6)2-3-5(7)8;5-3-1-2-4-6/h2*2-3H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyRVEACAQSIOKBNW-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.63
Rot. Bonds9

About butane-1,4-diol;bis(4-oxopentanoic acid)

butane-1,4-diol;bis(4-oxopentanoic acid) (PubChem CID 87560661) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is butane-1,4-diol;bis(4-oxopentanoic acid).

Molecular Properties

Compound Namebutane-1,4-diol;bis(4-oxopentanoic acid)
PubChem CID87560661
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Namebutane-1,4-diol;bis(4-oxopentanoic acid)
SMILESCC(=O)CCC(=O)O.CC(=O)CCC(=O)O.OCCCCO
InChIInChI=1S/2C5H8O3.C4H10O2/c2*1-4(6)2-3-5(7)8;5-3-1-2-4-6/h2*2-3H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyRVEACAQSIOKBNW-UHFFFAOYSA-N
XLogP0.63
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;4-oxopentanoic acid
CID 175236789
4-oxopentanoic acid;zinc
CID 87190982
dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
CID 174753066
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
acetic acid;4-hydroxybutanoic acid
CID 173284712
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
CID 159514467
5-hydroxypentan-2-one
CID 162230963
5-hydroxypentanoic acid
CID 25945
butanedioic acid;octadecan-1-ol
CID 174509049

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;bis(4-oxopentanoic acid)?
The IUPAC name of butane-1,4-diol;bis(4-oxopentanoic acid) (CID 87560661) is butane-1,4-diol;bis(4-oxopentanoic acid).
What is the SMILES notation for butane-1,4-diol;bis(4-oxopentanoic acid)?
The canonical SMILES for butane-1,4-diol;bis(4-oxopentanoic acid) is CC(=O)CCC(=O)O.CC(=O)CCC(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;bis(4-oxopentanoic acid)?
The InChIKey is RVEACAQSIOKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O3.C4H10O2/c2*1-4(6)2-3-5(7)8;5-3-1-2-4-6/h2*2-3H2,1H3,(H,7,8);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;bis(4-oxopentanoic acid)?
butane-1,4-diol;bis(4-oxopentanoic acid) has a molecular weight of 322.35 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;bis(4-oxopentanoic acid) is sourced from PubChem (CID 87560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).