decanoic acid;hexanedioic acid;nonanedioic acid

C25H46O10 — CID 161134683

IUPACdecanoic acid;hexanedioic acid;nonanedioic acid
SMILESCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C9H16O4.C6H10O4/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(11)6-4-2-1-3-5-7-9(12)13;7-5(8)3-1-2-4-6(9)10/h2-9H2,1H3,(H,11,12);1-7H2,(H,10,11)(H,12,13);1-4H2,(H,7,8)(H,9,10)
InChIKeyUMQDUPZWWKEARK-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.81
Rot. Bonds21

About decanoic acid;hexanedioic acid;nonanedioic acid

decanoic acid;hexanedioic acid;nonanedioic acid (PubChem CID 161134683) has the molecular formula C25H46O10 and a molecular weight of 506.63 g/mol. Its IUPAC name is decanoic acid;hexanedioic acid;nonanedioic acid.

Molecular Properties

Compound Namedecanoic acid;hexanedioic acid;nonanedioic acid
PubChem CID161134683
Molecular FormulaC25H46O10
Molecular Weight506.63 g/mol
Exact Mass506.31
IUPAC Namedecanoic acid;hexanedioic acid;nonanedioic acid
SMILESCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C9H16O4.C6H10O4/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(11)6-4-2-1-3-5-7-9(12)13;7-5(8)3-1-2-4-6(9)10/h2-9H2,1H3,(H,11,12);1-7H2,(H,10,11)(H,12,13);1-4H2,(H,7,8)(H,9,10)
InChIKeyUMQDUPZWWKEARK-UHFFFAOYSA-N
XLogP5.81
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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
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

Frequently Asked Questions

What is the IUPAC name of decanoic acid;hexanedioic acid;nonanedioic acid?
The IUPAC name of decanoic acid;hexanedioic acid;nonanedioic acid (CID 161134683) is decanoic acid;hexanedioic acid;nonanedioic acid.
What is the SMILES notation for decanoic acid;hexanedioic acid;nonanedioic acid?
The canonical SMILES for decanoic acid;hexanedioic acid;nonanedioic acid is CCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;hexanedioic acid;nonanedioic acid?
The InChIKey is UMQDUPZWWKEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H16O4.C6H10O4/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(11)6-4-2-1-3-5-7-9(12)13;7-5(8)3-1-2-4-6(9)10/h2-9H2,1H3,(H,11,12);1-7H2,(H,10,11)(H,12,13);1-4H2,(H,7,8)(H,9,10).
What are the key properties of decanoic acid;hexanedioic acid;nonanedioic acid?
decanoic acid;hexanedioic acid;nonanedioic acid has a molecular weight of 506.63 g/mol, XLogP of 5.81, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;hexanedioic acid;nonanedioic acid is sourced from PubChem (CID 161134683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).