calcium bis(14-phenyloctadecanoate)

C48H78CaO4 — CID 101320116

IUPACcalcium bis(14-phenyloctadecanoate)
SMILESCCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C24H40O2.Ca/c2*1-2-3-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyBXNNIYUHIGLFAX-UHFFFAOYSA-L
MW759.23 g/mol
LogP12.40
Rot. Bonds34

About calcium bis(14-phenyloctadecanoate)

calcium bis(14-phenyloctadecanoate) (PubChem CID 101320116) has the molecular formula C48H78CaO4 and a molecular weight of 759.23 g/mol. Its IUPAC name is calcium bis(14-phenyloctadecanoate).

Molecular Properties

Compound Namecalcium bis(14-phenyloctadecanoate)
PubChem CID101320116
Molecular FormulaC48H78CaO4
Molecular Weight759.23 g/mol
Exact Mass758.55
IUPAC Namecalcium bis(14-phenyloctadecanoate)
SMILESCCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C24H40O2.Ca/c2*1-2-3-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyBXNNIYUHIGLFAX-UHFFFAOYSA-L
XLogP12.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.23
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
barium(2+);bis(16-phenyloctadecanoate)
CID 101320100
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
10-phenyltetradecan-5-ylbenzene
CID 22891787
4-phenyldodecanoic acid
CID 67722235
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102
cobalt(2+);bis(9-(4-ethenylphenyl)octadecanoate)
CID 102507445
heptanoate;triphenylsulfanium
CID 87067214

Frequently Asked Questions

What is the IUPAC name of calcium bis(14-phenyloctadecanoate)?
The IUPAC name of calcium bis(14-phenyloctadecanoate) (CID 101320116) is calcium bis(14-phenyloctadecanoate).
What is the SMILES notation for calcium bis(14-phenyloctadecanoate)?
The canonical SMILES for calcium bis(14-phenyloctadecanoate) is CCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.CCCCC(CCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium bis(14-phenyloctadecanoate)?
The InChIKey is BXNNIYUHIGLFAX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H40O2.Ca/c2*1-2-3-17-22(23-19-14-12-15-20-23)18-13-10-8-6-4-5-7-9-11-16-21-24(25)26;/h2*12,14-15,19-20,22H,2-11,13,16-18,21H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of calcium bis(14-phenyloctadecanoate)?
calcium bis(14-phenyloctadecanoate) has a molecular weight of 759.23 g/mol, XLogP of 12.40, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(14-phenyloctadecanoate) is sourced from PubChem (CID 101320116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).