decanoic acid;bis(dodecanoic acid)

C34H68O6 — CID 88765096

IUPACdecanoic acid;bis(dodecanoic acid)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2.C10H20O2/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h2*2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12)
InChIKeyBBNVRXRQHOCSMV-UHFFFAOYSA-N
MW572.91 g/mol
LogP11.20
Rot. Bonds28

About decanoic acid;bis(dodecanoic acid)

decanoic acid;bis(dodecanoic acid) (PubChem CID 88765096) has the molecular formula C34H68O6 and a molecular weight of 572.91 g/mol. Its IUPAC name is decanoic acid;bis(dodecanoic acid).

Molecular Properties

Compound Namedecanoic acid;bis(dodecanoic acid)
PubChem CID88765096
Molecular FormulaC34H68O6
Molecular Weight572.91 g/mol
Exact Mass572.50
IUPAC Namedecanoic acid;bis(dodecanoic acid)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2.C10H20O2/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h2*2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12)
InChIKeyBBNVRXRQHOCSMV-UHFFFAOYSA-N
XLogP11.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
bis(hexanedioic acid);bis(tridecane)
CID 173306988
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 decanoic acid;bis(dodecanoic acid)?
The IUPAC name of decanoic acid;bis(dodecanoic acid) (CID 88765096) is decanoic acid;bis(dodecanoic acid).
What is the SMILES notation for decanoic acid;bis(dodecanoic acid)?
The canonical SMILES for decanoic acid;bis(dodecanoic acid) is CCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;bis(dodecanoic acid)?
The InChIKey is BBNVRXRQHOCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O2.C10H20O2/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h2*2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;bis(dodecanoic acid)?
decanoic acid;bis(dodecanoic acid) has a molecular weight of 572.91 g/mol, XLogP of 11.20, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;bis(dodecanoic acid) is sourced from PubChem (CID 88765096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).