decanedioic acid;hexanedioic acid;octanedioic acid

C24H42O12 — CID 159110511

IUPACdecanedioic acid;hexanedioic acid;octanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C8H14O4.C6H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10/h1-8H2,(H,11,12)(H,13,14);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyKEKRJAGVFVDEJI-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.49
Rot. Bonds21

About decanedioic acid;hexanedioic acid;octanedioic acid

decanedioic acid;hexanedioic acid;octanedioic acid (PubChem CID 159110511) has the molecular formula C24H42O12 and a molecular weight of 522.59 g/mol. Its IUPAC name is decanedioic acid;hexanedioic acid;octanedioic acid.

Molecular Properties

Compound Namedecanedioic acid;hexanedioic acid;octanedioic acid
PubChem CID159110511
Molecular FormulaC24H42O12
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Namedecanedioic acid;hexanedioic acid;octanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C8H14O4.C6H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10/h1-8H2,(H,11,12)(H,13,14);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyKEKRJAGVFVDEJI-UHFFFAOYSA-N
XLogP4.49
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 54.49
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

tridecanedioic acid;undecanedioic acid
CID 158333715
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
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694
azane;tridecanedioic acid
CID 174979532
azane;decanedioic acid;nonanedioic acid
CID 174896485

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;hexanedioic acid;octanedioic acid?
The IUPAC name of decanedioic acid;hexanedioic acid;octanedioic acid (CID 159110511) is decanedioic acid;hexanedioic acid;octanedioic acid.
What is the SMILES notation for decanedioic acid;hexanedioic acid;octanedioic acid?
The canonical SMILES for decanedioic acid;hexanedioic acid;octanedioic acid is O=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;hexanedioic acid;octanedioic acid?
The InChIKey is KEKRJAGVFVDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C8H14O4.C6H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10/h1-8H2,(H,11,12)(H,13,14);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10).
What are the key properties of decanedioic acid;hexanedioic acid;octanedioic acid?
decanedioic acid;hexanedioic acid;octanedioic acid has a molecular weight of 522.59 g/mol, XLogP of 4.49, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;hexanedioic acid;octanedioic acid is sourced from PubChem (CID 159110511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).