bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid

C44H58O12 — CID 175367471

IUPACbis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C18H26O4.C8H6O4/c2*1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*6-7,9-10,14H,4-5,8,11-13H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeySLMWNRODJVZBMO-UHFFFAOYSA-N
MW778.94 g/mol
LogP9.56
Rot. Bonds20

About bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid

bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid (PubChem CID 175367471) has the molecular formula C44H58O12 and a molecular weight of 778.94 g/mol. Its IUPAC name is bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid.

Molecular Properties

Compound Namebis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
PubChem CID175367471
Molecular FormulaC44H58O12
Molecular Weight778.94 g/mol
Exact Mass778.39
IUPAC Namebis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C18H26O4.C8H6O4/c2*1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*6-7,9-10,14H,4-5,8,11-13H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeySLMWNRODJVZBMO-UHFFFAOYSA-N
XLogP9.56
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid?
The IUPAC name of bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid (CID 175367471) is bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid.
What is the SMILES notation for bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid?
The canonical SMILES for bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid is CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid?
The InChIKey is SLMWNRODJVZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H26O4.C8H6O4/c2*1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*6-7,9-10,14H,4-5,8,11-13H2,1-3H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid?
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid has a molecular weight of 778.94 g/mol, XLogP of 9.56, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid is sourced from PubChem (CID 175367471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).