didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid

C56H92O8 — CID 161379743

IUPACdidecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC.CCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCC
InChIInChI=1S/2C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-21-22-25(27(29)30)26(28(31)32)24(23)20-18-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3;21-22H,3-20H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVROJUDDCCJCEKH-UHFFFAOYSA-N
MW893.34 g/mol
LogP16.73
Rot. Bonds40

About didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid

didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid (PubChem CID 161379743) has the molecular formula C56H92O8 and a molecular weight of 893.34 g/mol. Its IUPAC name is didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid.

Molecular Properties

Compound Namedidecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
PubChem CID161379743
Molecular FormulaC56H92O8
Molecular Weight893.34 g/mol
Exact Mass892.68
IUPAC Namedidecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC.CCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCC
InChIInChI=1S/2C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-21-22-25(27(29)30)26(28(31)32)24(23)20-18-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3;21-22H,3-20H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyVROJUDDCCJCEKH-UHFFFAOYSA-N
XLogP16.73
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.34
LogP ≤ 516.73
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

3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3-octoxycarbonylphthalic acid
CID 141109904
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
4-ethyl-3-pentadecylphthalic acid
CID 69473605
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
3,4-dioctylphthalic acid;furan
CID 174919574
ethene;2-octoxycarbonylbenzoic acid
CID 157320546

Frequently Asked Questions

What is the IUPAC name of didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid?
The IUPAC name of didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid (CID 161379743) is didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid.
What is the SMILES notation for didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid?
The canonical SMILES for didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC.CCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCC.
What is the InChIKey of didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid?
The InChIKey is VROJUDDCCJCEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-21-22-25(27(29)30)26(28(31)32)24(23)20-18-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3;21-22H,3-20H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid?
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid has a molecular weight of 893.34 g/mol, XLogP of 16.73, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid is sourced from PubChem (CID 161379743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).