calcium bis(2,3-dichloro-2-phenyloctadecanoate)

C48H74CaCl4O4 — CID 158890441

IUPACcalcium bis(2,3-dichloro-2-phenyloctadecanoate)
SMILESCCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.CCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C24H38Cl2O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(25)24(26,23(27)28)21-18-15-14-16-19-21;/h2*14-16,18-19,22H,2-13,17,20H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyJEDXEJZPHJDFIV-UHFFFAOYSA-L
MW897.01 g/mol
LogP13.54
Rot. Bonds34

About calcium bis(2,3-dichloro-2-phenyloctadecanoate)

calcium bis(2,3-dichloro-2-phenyloctadecanoate) (PubChem CID 158890441) has the molecular formula C48H74CaCl4O4 and a molecular weight of 897.01 g/mol. Its IUPAC name is calcium bis(2,3-dichloro-2-phenyloctadecanoate).

Molecular Properties

Compound Namecalcium bis(2,3-dichloro-2-phenyloctadecanoate)
PubChem CID158890441
Molecular FormulaC48H74CaCl4O4
Molecular Weight897.01 g/mol
Exact Mass894.40
IUPAC Namecalcium bis(2,3-dichloro-2-phenyloctadecanoate)
SMILESCCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.CCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C24H38Cl2O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(25)24(26,23(27)28)21-18-15-14-16-19-21;/h2*14-16,18-19,22H,2-13,17,20H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyJEDXEJZPHJDFIV-UHFFFAOYSA-L
XLogP13.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.01
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,3-pentachlorodecan-2-ylbenzene
CID 150798640
4-chloro-4-phenyloctadecan-3-one
CID 70425101
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
2-phenyloctadecanoate
CID 22742145
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
1,1'-biphenyl;2-methyloctanoate
CID 22157313
2-phenyloctadecanoyl chloride
CID 154195260
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-dichloro-2-phenyloctadecanoate)?
The IUPAC name of calcium bis(2,3-dichloro-2-phenyloctadecanoate) (CID 158890441) is calcium bis(2,3-dichloro-2-phenyloctadecanoate).
What is the SMILES notation for calcium bis(2,3-dichloro-2-phenyloctadecanoate)?
The canonical SMILES for calcium bis(2,3-dichloro-2-phenyloctadecanoate) is CCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.CCCCCCCCCCCCCCCC(Cl)C(Cl)(C(=O)[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium bis(2,3-dichloro-2-phenyloctadecanoate)?
The InChIKey is JEDXEJZPHJDFIV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H38Cl2O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(25)24(26,23(27)28)21-18-15-14-16-19-21;/h2*14-16,18-19,22H,2-13,17,20H2,1H3,(H,27,28);/q;;+2/p-2.
What are the key properties of calcium bis(2,3-dichloro-2-phenyloctadecanoate)?
calcium bis(2,3-dichloro-2-phenyloctadecanoate) has a molecular weight of 897.01 g/mol, XLogP of 13.54, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,3-dichloro-2-phenyloctadecanoate) is sourced from PubChem (CID 158890441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).