butane;butanedioic acid

C12H26O4 — CID 158477539

IUPACbutane;butanedioic acid
SMILESCCCC.CCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.2C4H10/c5-3(6)1-2-4(7)8;2*1-3-4-2/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3
InChIKeyHHCSOTPDGOVQHK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.55
Rot. Bonds5

About butane;butanedioic acid

butane;butanedioic acid (PubChem CID 158477539) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane;butanedioic acid.

Molecular Properties

Compound Namebutane;butanedioic acid
PubChem CID158477539
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namebutane;butanedioic acid
SMILESCCCC.CCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.2C4H10/c5-3(6)1-2-4(7)8;2*1-3-4-2/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3
InChIKeyHHCSOTPDGOVQHK-UHFFFAOYSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

butane;3-hydroxypropanoic acid
CID 87992662
bis(butanedioic acid);decane
CID 159628544
butanoic acid;mercury
CID 87059277
butanoic acid;zirconium
CID 87090666
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
azane;butanedioic acid;ethanol
CID 87975822

Frequently Asked Questions

What is the IUPAC name of butane;butanedioic acid?
The IUPAC name of butane;butanedioic acid (CID 158477539) is butane;butanedioic acid.
What is the SMILES notation for butane;butanedioic acid?
The canonical SMILES for butane;butanedioic acid is CCCC.CCCC.O=C(O)CCC(=O)O.
What is the InChIKey of butane;butanedioic acid?
The InChIKey is HHCSOTPDGOVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.2C4H10/c5-3(6)1-2-4(7)8;2*1-3-4-2/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3.
What are the key properties of butane;butanedioic acid?
butane;butanedioic acid has a molecular weight of 234.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butanedioic acid is sourced from PubChem (CID 158477539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).