2,2-di(cyclododecyl)dodecanedioic acid

C36H66O4 — CID 121470791

IUPAC2,2-di(cyclododecyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C36H66O4/c37-34(38)30-24-18-12-7-13-19-25-31-36(35(39)40,32-26-20-14-8-3-1-4-9-15-21-27-32)33-28-22-16-10-5-2-6-11-17-23-29-33/h32-33H,1-31H2,(H,37,38)(H,39,40)
InChIKeyZRKSIGUBDDGNGR-UHFFFAOYSA-N
MW562.92 g/mol
LogP11.49
Rot. Bonds13

About 2,2-di(cyclododecyl)dodecanedioic acid

2,2-di(cyclododecyl)dodecanedioic acid (PubChem CID 121470791) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 2,2-di(cyclododecyl)dodecanedioic acid.

Molecular Properties

Compound Name2,2-di(cyclododecyl)dodecanedioic acid
PubChem CID121470791
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name2,2-di(cyclododecyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C36H66O4/c37-34(38)30-24-18-12-7-13-19-25-31-36(35(39)40,32-26-20-14-8-3-1-4-9-15-21-27-32)33-28-22-16-10-5-2-6-11-17-23-29-33/h32-33H,1-31H2,(H,37,38)(H,39,40)
InChIKeyZRKSIGUBDDGNGR-UHFFFAOYSA-N
XLogP11.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(1-hydroxypiperidin-4-yl)decanedioic acid
CID 19780675
2,2-bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)decanedioic acid
CID 22615856
2-cyclohexyl-2-hexylhexanedioic acid
CID 66598737
2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)nonanedioic acid
CID 21293228
2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide
CID 70156589
dicyclohexylmethanediamine;hexanedioic acid
CID 70400828
azane;2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid
CID 118368680
2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)heptanedioic acid
CID 21293230
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
19-cyclohexylnonadecanoic acid
CID 71352938
7-cyclohexylheptanoic acid
CID 71560336

Frequently Asked Questions

What is the IUPAC name of 2,2-di(cyclododecyl)dodecanedioic acid?
The IUPAC name of 2,2-di(cyclododecyl)dodecanedioic acid (CID 121470791) is 2,2-di(cyclododecyl)dodecanedioic acid.
What is the SMILES notation for 2,2-di(cyclododecyl)dodecanedioic acid?
The canonical SMILES for 2,2-di(cyclododecyl)dodecanedioic acid is O=C(O)CCCCCCCCCC(C(=O)O)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of 2,2-di(cyclododecyl)dodecanedioic acid?
The InChIKey is ZRKSIGUBDDGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O4/c37-34(38)30-24-18-12-7-13-19-25-31-36(35(39)40,32-26-20-14-8-3-1-4-9-15-21-27-32)33-28-22-16-10-5-2-6-11-17-23-29-33/h32-33H,1-31H2,(H,37,38)(H,39,40).
What are the key properties of 2,2-di(cyclododecyl)dodecanedioic acid?
2,2-di(cyclododecyl)dodecanedioic acid has a molecular weight of 562.92 g/mol, XLogP of 11.49, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclododecyl)dodecanedioic acid is sourced from PubChem (CID 121470791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).