bis(hexanedioic acid);bis(tridecane)

C38H76O8 — CID 173306988

IUPACbis(hexanedioic acid);bis(tridecane)
SMILESCCCCCCCCCCCCC.CCCCCCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C13H28.2C6H10O4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h2*3-13H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10)
InChIKeyOQPJODIXFKIYGD-UHFFFAOYSA-N
MW661.02 g/mol
LogP12.07
Rot. Bonds30

About bis(hexanedioic acid);bis(tridecane)

bis(hexanedioic acid);bis(tridecane) (PubChem CID 173306988) has the molecular formula C38H76O8 and a molecular weight of 661.02 g/mol. Its IUPAC name is bis(hexanedioic acid);bis(tridecane).

Molecular Properties

Compound Namebis(hexanedioic acid);bis(tridecane)
PubChem CID173306988
Molecular FormulaC38H76O8
Molecular Weight661.02 g/mol
Exact Mass660.55
IUPAC Namebis(hexanedioic acid);bis(tridecane)
SMILESCCCCCCCCCCCCC.CCCCCCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C13H28.2C6H10O4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h2*3-13H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10)
InChIKeyOQPJODIXFKIYGD-UHFFFAOYSA-N
XLogP12.07
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of bis(hexanedioic acid);bis(tridecane)?
The IUPAC name of bis(hexanedioic acid);bis(tridecane) (CID 173306988) is bis(hexanedioic acid);bis(tridecane).
What is the SMILES notation for bis(hexanedioic acid);bis(tridecane)?
The canonical SMILES for bis(hexanedioic acid);bis(tridecane) is CCCCCCCCCCCCC.CCCCCCCCCCCCC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(hexanedioic acid);bis(tridecane)?
The InChIKey is OQPJODIXFKIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H28.2C6H10O4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;2*7-5(8)3-1-2-4-6(9)10/h2*3-13H2,1-2H3;2*1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(hexanedioic acid);bis(tridecane)?
bis(hexanedioic acid);bis(tridecane) has a molecular weight of 661.02 g/mol, XLogP of 12.07, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanedioic acid);bis(tridecane) is sourced from PubChem (CID 173306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).