2,2-dichloro-12,12-diphenyldodecanoic acid

C24H30Cl2O2 — CID 57055973

IUPAC2,2-dichloro-12,12-diphenyldodecanoic acid
SMILESO=C(O)C(Cl)(Cl)CCCCCCCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30Cl2O2/c25-24(26,23(27)28)19-13-5-3-1-2-4-12-18-22(20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6-11,14-17,22H,1-5,12-13,18-19H2,(H,27,28)
InChIKeyIYEZSYPMEIOGRI-UHFFFAOYSA-N
MW421.41 g/mol
LogP7.59
Rot. Bonds13

About 2,2-dichloro-12,12-diphenyldodecanoic acid

2,2-dichloro-12,12-diphenyldodecanoic acid (PubChem CID 57055973) has the molecular formula C24H30Cl2O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2,2-dichloro-12,12-diphenyldodecanoic acid.

Molecular Properties

Compound Name2,2-dichloro-12,12-diphenyldodecanoic acid
PubChem CID57055973
Molecular FormulaC24H30Cl2O2
Molecular Weight421.41 g/mol
Exact Mass420.16
IUPAC Name2,2-dichloro-12,12-diphenyldodecanoic acid
SMILESO=C(O)C(Cl)(Cl)CCCCCCCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30Cl2O2/c25-24(26,23(27)28)19-13-5-3-1-2-4-12-18-22(20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6-11,14-17,22H,1-5,12-13,18-19H2,(H,27,28)
InChIKeyIYEZSYPMEIOGRI-UHFFFAOYSA-N
XLogP7.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-12,12-diphenyldodecanoic acid?
The IUPAC name of 2,2-dichloro-12,12-diphenyldodecanoic acid (CID 57055973) is 2,2-dichloro-12,12-diphenyldodecanoic acid.
What is the SMILES notation for 2,2-dichloro-12,12-diphenyldodecanoic acid?
The canonical SMILES for 2,2-dichloro-12,12-diphenyldodecanoic acid is O=C(O)C(Cl)(Cl)CCCCCCCCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dichloro-12,12-diphenyldodecanoic acid?
The InChIKey is IYEZSYPMEIOGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2O2/c25-24(26,23(27)28)19-13-5-3-1-2-4-12-18-22(20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6-11,14-17,22H,1-5,12-13,18-19H2,(H,27,28).
What are the key properties of 2,2-dichloro-12,12-diphenyldodecanoic acid?
2,2-dichloro-12,12-diphenyldodecanoic acid has a molecular weight of 421.41 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-12,12-diphenyldodecanoic acid is sourced from PubChem (CID 57055973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).