butanedioic acid;decanedioic acid;hexanedioic acid

C20H34O12 — CID 137367158

IUPACbutanedioic acid;decanedioic acid;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H10O4.C4H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-8H2,(H,11,12)(H,13,14);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyZOMAJHVXXGRIQM-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.93
Rot. Bonds17

About butanedioic acid;decanedioic acid;hexanedioic acid

butanedioic acid;decanedioic acid;hexanedioic acid (PubChem CID 137367158) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is butanedioic acid;decanedioic acid;hexanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;decanedioic acid;hexanedioic acid
PubChem CID137367158
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Namebutanedioic acid;decanedioic acid;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H10O4.C4H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-8H2,(H,11,12)(H,13,14);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyZOMAJHVXXGRIQM-UHFFFAOYSA-N
XLogP2.93
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
octanedioic acid;zinc
CID 87285694
azane;tridecanedioic acid
CID 174979532

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;decanedioic acid;hexanedioic acid?
The IUPAC name of butanedioic acid;decanedioic acid;hexanedioic acid (CID 137367158) is butanedioic acid;decanedioic acid;hexanedioic acid.
What is the SMILES notation for butanedioic acid;decanedioic acid;hexanedioic acid?
The canonical SMILES for butanedioic acid;decanedioic acid;hexanedioic acid is O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of butanedioic acid;decanedioic acid;hexanedioic acid?
The InChIKey is ZOMAJHVXXGRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C6H10O4.C4H6O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-8H2,(H,11,12)(H,13,14);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;decanedioic acid;hexanedioic acid?
butanedioic acid;decanedioic acid;hexanedioic acid has a molecular weight of 466.48 g/mol, XLogP of 2.93, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;decanedioic acid;hexanedioic acid is sourced from PubChem (CID 137367158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).