2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid

C47H82O8 — CID 67739535

IUPAC2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
SMILESCC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCC(=O)O)C(=O)O.CCCCC(CC)CC(CCCC(=O)O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H50O4.C21H32O4/c1-22(2)16-11-7-5-9-13-19-26(25(29)30,21-15-18-24(27)28)20-14-10-6-8-12-17-23(3)4;1-3-5-10-17(4-2)15-21(20(24)25,14-9-13-19(22)23)16-18-11-7-6-8-12-18/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);6-8,11-12,17H,3-5,9-10,13-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCAJUNJIONMNIDV-UHFFFAOYSA-N
MW775.16 g/mol
LogP13.25
Rot. Bonds34

About 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid

2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid (PubChem CID 67739535) has the molecular formula C47H82O8 and a molecular weight of 775.16 g/mol. Its IUPAC name is 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
PubChem CID67739535
Molecular FormulaC47H82O8
Molecular Weight775.16 g/mol
Exact Mass774.60
IUPAC Name2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
SMILESCC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCC(=O)O)C(=O)O.CCCCC(CC)CC(CCCC(=O)O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H50O4.C21H32O4/c1-22(2)16-11-7-5-9-13-19-26(25(29)30,21-15-18-24(27)28)20-14-10-6-8-12-17-23(3)4;1-3-5-10-17(4-2)15-21(20(24)25,14-9-13-19(22)23)16-18-11-7-6-8-12-18/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);6-8,11-12,17H,3-5,9-10,13-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCAJUNJIONMNIDV-UHFFFAOYSA-N
XLogP13.25
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.16
LogP ≤ 513.25
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid?
The IUPAC name of 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid (CID 67739535) is 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid.
What is the SMILES notation for 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid?
The canonical SMILES for 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid is CC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCC(=O)O)C(=O)O.CCCCC(CC)CC(CCCC(=O)O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid?
The InChIKey is CAJUNJIONMNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.C21H32O4/c1-22(2)16-11-7-5-9-13-19-26(25(29)30,21-15-18-24(27)28)20-14-10-6-8-12-17-23(3)4;1-3-5-10-17(4-2)15-21(20(24)25,14-9-13-19(22)23)16-18-11-7-6-8-12-18/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);6-8,11-12,17H,3-5,9-10,13-16H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid?
2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid has a molecular weight of 775.16 g/mol, XLogP of 13.25, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid is sourced from PubChem (CID 67739535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).