dodecanedioic acid;1,4-xylene

C20H32O4 — CID 66586315

IUPACdodecanedioic acid;1,4-xylene
SMILESCc1ccc(C)cc1.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4.C8H10/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-7-3-5-8(2)6-4-7/h1-10H2,(H,13,14)(H,15,16);3-6H,1-2H3
InChIKeyQDRUFTNRYBPTKC-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.36
Rot. Bonds11

About dodecanedioic acid;1,4-xylene

dodecanedioic acid;1,4-xylene (PubChem CID 66586315) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is dodecanedioic acid;1,4-xylene.

Molecular Properties

Compound Namedodecanedioic acid;1,4-xylene
PubChem CID66586315
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namedodecanedioic acid;1,4-xylene
SMILESCc1ccc(C)cc1.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4.C8H10/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-7-3-5-8(2)6-4-7/h1-10H2,(H,13,14)(H,15,16);3-6H,1-2H3
InChIKeyQDRUFTNRYBPTKC-UHFFFAOYSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.36
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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Related Compounds

hexanoic acid;1,4-xylene
CID 23205671
10-(4-methylphenyl)decanoic acid
CID 54262490
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
pentanedioic acid;toluene
CID 159822689
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of dodecanedioic acid;1,4-xylene?
The IUPAC name of dodecanedioic acid;1,4-xylene (CID 66586315) is dodecanedioic acid;1,4-xylene.
What is the SMILES notation for dodecanedioic acid;1,4-xylene?
The canonical SMILES for dodecanedioic acid;1,4-xylene is Cc1ccc(C)cc1.O=C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanedioic acid;1,4-xylene?
The InChIKey is QDRUFTNRYBPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C8H10/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-7-3-5-8(2)6-4-7/h1-10H2,(H,13,14)(H,15,16);3-6H,1-2H3.
What are the key properties of dodecanedioic acid;1,4-xylene?
dodecanedioic acid;1,4-xylene has a molecular weight of 336.47 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid;1,4-xylene is sourced from PubChem (CID 66586315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).