decanedioic acid;1,2-xylene;1,3-xylene

C26H38O4 — CID 175017838

IUPACdecanedioic acid;1,2-xylene;1,3-xylene
SMILESCc1cccc(C)c1.Cc1ccccc1C.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.2C8H10/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H3
InChIKeyBVQUPJANYUYPKG-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.88
Rot. Bonds9

About decanedioic acid;1,2-xylene;1,3-xylene

decanedioic acid;1,2-xylene;1,3-xylene (PubChem CID 175017838) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is decanedioic acid;1,2-xylene;1,3-xylene.

Molecular Properties

Compound Namedecanedioic acid;1,2-xylene;1,3-xylene
PubChem CID175017838
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Namedecanedioic acid;1,2-xylene;1,3-xylene
SMILESCc1cccc(C)c1.Cc1ccccc1C.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.2C8H10/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H3
InChIKeyBVQUPJANYUYPKG-UHFFFAOYSA-N
XLogP6.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decanedioic acid;1,2-xylene;1,3-xylene?
The IUPAC name of decanedioic acid;1,2-xylene;1,3-xylene (CID 175017838) is decanedioic acid;1,2-xylene;1,3-xylene.
What is the SMILES notation for decanedioic acid;1,2-xylene;1,3-xylene?
The canonical SMILES for decanedioic acid;1,2-xylene;1,3-xylene is Cc1cccc(C)c1.Cc1ccccc1C.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;1,2-xylene;1,3-xylene?
The InChIKey is BVQUPJANYUYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.2C8H10/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H3.
What are the key properties of decanedioic acid;1,2-xylene;1,3-xylene?
decanedioic acid;1,2-xylene;1,3-xylene has a molecular weight of 414.59 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;1,2-xylene;1,3-xylene is sourced from PubChem (CID 175017838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).