butane;butanedioic acid;2-chloropropanedioic acid

C15H29ClO8 — CID 173445142

IUPACbutane;butanedioic acid;2-chloropropanedioic acid
SMILESCCCC.CCCC.O=C(O)C(Cl)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.2C4H10.C3H3ClO4/c5-3(6)1-2-4(7)8;2*1-3-4-2;4-1(2(5)6)3(7)8/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3;1H,(H,5,6)(H,7,8)
InChIKeyLXRJFMAUYRWIPS-UHFFFAOYSA-N
MW372.84 g/mol
LogP3.31
Rot. Bonds7

About butane;butanedioic acid;2-chloropropanedioic acid

butane;butanedioic acid;2-chloropropanedioic acid (PubChem CID 173445142) has the molecular formula C15H29ClO8 and a molecular weight of 372.84 g/mol. Its IUPAC name is butane;butanedioic acid;2-chloropropanedioic acid.

Molecular Properties

Compound Namebutane;butanedioic acid;2-chloropropanedioic acid
PubChem CID173445142
Molecular FormulaC15H29ClO8
Molecular Weight372.84 g/mol
Exact Mass372.16
IUPAC Namebutane;butanedioic acid;2-chloropropanedioic acid
SMILESCCCC.CCCC.O=C(O)C(Cl)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.2C4H10.C3H3ClO4/c5-3(6)1-2-4(7)8;2*1-3-4-2;4-1(2(5)6)3(7)8/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3;1H,(H,5,6)(H,7,8)
InChIKeyLXRJFMAUYRWIPS-UHFFFAOYSA-N
XLogP3.31
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butane;butanedioic acid
CID 158477539
2-chloro-3-oxoheptanoic acid
CID 23089387
butanoic acid;2-methylpropanoic acid
CID 87150327
butanoic acid;chloroform;hexane;methanol
CID 173044097
butane;3-hydroxypropanoic acid
CID 87992662
bis(butanedioic acid);decane
CID 159628544
butanoic acid;chloroform;formic acid;methanol
CID 173168917
azane;butanoic acid
CID 175057491
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452

Frequently Asked Questions

What is the IUPAC name of butane;butanedioic acid;2-chloropropanedioic acid?
The IUPAC name of butane;butanedioic acid;2-chloropropanedioic acid (CID 173445142) is butane;butanedioic acid;2-chloropropanedioic acid.
What is the SMILES notation for butane;butanedioic acid;2-chloropropanedioic acid?
The canonical SMILES for butane;butanedioic acid;2-chloropropanedioic acid is CCCC.CCCC.O=C(O)C(Cl)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butane;butanedioic acid;2-chloropropanedioic acid?
The InChIKey is LXRJFMAUYRWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.2C4H10.C3H3ClO4/c5-3(6)1-2-4(7)8;2*1-3-4-2;4-1(2(5)6)3(7)8/h1-2H2,(H,5,6)(H,7,8);2*3-4H2,1-2H3;1H,(H,5,6)(H,7,8).
What are the key properties of butane;butanedioic acid;2-chloropropanedioic acid?
butane;butanedioic acid;2-chloropropanedioic acid has a molecular weight of 372.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butanedioic acid;2-chloropropanedioic acid is sourced from PubChem (CID 173445142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).