bis(6-methylheptanoic acid);phthalic acid

C24H38O8 — CID 175128807

IUPACbis(6-methylheptanoic acid);phthalic acid
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.2C8H16O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7(2)5-3-4-6-8(9)10/h1-4H,(H,9,10)(H,11,12);2*7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBESVBZOAAPNMBO-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.66
Rot. Bonds12

About bis(6-methylheptanoic acid);phthalic acid

bis(6-methylheptanoic acid);phthalic acid (PubChem CID 175128807) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(6-methylheptanoic acid);phthalic acid.

Molecular Properties

Compound Namebis(6-methylheptanoic acid);phthalic acid
PubChem CID175128807
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(6-methylheptanoic acid);phthalic acid
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.2C8H16O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7(2)5-3-4-6-8(9)10/h1-4H,(H,9,10)(H,11,12);2*7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBESVBZOAAPNMBO-UHFFFAOYSA-N
XLogP5.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.66
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

benzoic acid;16-methylheptadecanoic acid
CID 70376477
decanedioic acid;phthalic acid
CID 67564124
2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
16-methylheptadecanoic acid
CID 87200881
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptanoic acid);phthalic acid?
The IUPAC name of bis(6-methylheptanoic acid);phthalic acid (CID 175128807) is bis(6-methylheptanoic acid);phthalic acid.
What is the SMILES notation for bis(6-methylheptanoic acid);phthalic acid?
The canonical SMILES for bis(6-methylheptanoic acid);phthalic acid is CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(6-methylheptanoic acid);phthalic acid?
The InChIKey is BESVBZOAAPNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C8H16O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7(2)5-3-4-6-8(9)10/h1-4H,(H,9,10)(H,11,12);2*7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of bis(6-methylheptanoic acid);phthalic acid?
bis(6-methylheptanoic acid);phthalic acid has a molecular weight of 454.56 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptanoic acid);phthalic acid is sourced from PubChem (CID 175128807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).