bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid

C56H100O8 — CID 175839007

IUPACbis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.CCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCCCC)CCC(=O)O
InChIInChI=1S/C30H58O4.C26H42O4/c1-4-7-10-13-15-16-18-21-26-30(29(33)34,25-20-17-14-11-8-5-2)27(23-24-28(31)32)22-19-12-9-6-3;1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34);11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChIKeyMCTRMTZZGDUZJQ-UHFFFAOYSA-N
MW901.41 g/mol
LogP17.00
Rot. Bonds42

About bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid

bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid (PubChem CID 175839007) has the molecular formula C56H100O8 and a molecular weight of 901.41 g/mol. Its IUPAC name is bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid.

Molecular Properties

Compound Namebis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid
PubChem CID175839007
Molecular FormulaC56H100O8
Molecular Weight901.41 g/mol
Exact Mass900.74
IUPAC Namebis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.CCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCCCC)CCC(=O)O
InChIInChI=1S/C30H58O4.C26H42O4/c1-4-7-10-13-15-16-18-21-26-30(29(33)34,25-20-17-14-11-8-5-2)27(23-24-28(31)32)22-19-12-9-6-3;1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34);11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChIKeyMCTRMTZZGDUZJQ-UHFFFAOYSA-N
XLogP17.00
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.41
LogP ≤ 517.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid?
The IUPAC name of bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid (CID 175839007) is bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid.
What is the SMILES notation for bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid?
The canonical SMILES for bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid is CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.CCCCCCCCCCC(CCCCCCCC)(C(=O)O)C(CCCCCC)CCC(=O)O.
What is the InChIKey of bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid?
The InChIKey is MCTRMTZZGDUZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4.C26H42O4/c1-4-7-10-13-15-16-18-21-26-30(29(33)34,25-20-17-14-11-8-5-2)27(23-24-28(31)32)22-19-12-9-6-3;1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h27H,4-26H2,1-3H3,(H,31,32)(H,33,34);11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3.
What are the key properties of bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid?
bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid has a molecular weight of 901.41 g/mol, XLogP of 17.00, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) benzene-1,2-dicarboxylate;2-decyl-3-hexyl-2-octylhexanedioic acid is sourced from PubChem (CID 175839007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).