hexanedioic acid;2,3,5,6-tetramethylterephthalic acid

C18H24O8 — CID 175926564

IUPAChexanedioic acid;2,3,5,6-tetramethylterephthalic acid
SMILESCc1c(C)c(C(=O)O)c(C)c(C)c1C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H14O4.C6H10O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;7-5(8)3-1-2-4-6(9)10/h1-4H3,(H,13,14)(H,15,16);1-4H2,(H,7,8)(H,9,10)
InChIKeyKGULXMHHOBBZKZ-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.03
Rot. Bonds7

About hexanedioic acid;2,3,5,6-tetramethylterephthalic acid

hexanedioic acid;2,3,5,6-tetramethylterephthalic acid (PubChem CID 175926564) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is hexanedioic acid;2,3,5,6-tetramethylterephthalic acid.

Molecular Properties

Compound Namehexanedioic acid;2,3,5,6-tetramethylterephthalic acid
PubChem CID175926564
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namehexanedioic acid;2,3,5,6-tetramethylterephthalic acid
SMILESCc1c(C)c(C(=O)O)c(C)c(C)c1C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C12H14O4.C6H10O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;7-5(8)3-1-2-4-6(9)10/h1-4H3,(H,13,14)(H,15,16);1-4H2,(H,7,8)(H,9,10)
InChIKeyKGULXMHHOBBZKZ-UHFFFAOYSA-N
XLogP3.03
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.03
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

methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2,3,5,6-tetramethylterephthalic acid?
The IUPAC name of hexanedioic acid;2,3,5,6-tetramethylterephthalic acid (CID 175926564) is hexanedioic acid;2,3,5,6-tetramethylterephthalic acid.
What is the SMILES notation for hexanedioic acid;2,3,5,6-tetramethylterephthalic acid?
The canonical SMILES for hexanedioic acid;2,3,5,6-tetramethylterephthalic acid is Cc1c(C)c(C(=O)O)c(C)c(C)c1C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2,3,5,6-tetramethylterephthalic acid?
The InChIKey is KGULXMHHOBBZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C6H10O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;7-5(8)3-1-2-4-6(9)10/h1-4H3,(H,13,14)(H,15,16);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2,3,5,6-tetramethylterephthalic acid?
hexanedioic acid;2,3,5,6-tetramethylterephthalic acid has a molecular weight of 368.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2,3,5,6-tetramethylterephthalic acid is sourced from PubChem (CID 175926564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).