calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)

C44H74CaO10 — CID 173040647

IUPACcalcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H38O5.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)19-18-20(23)24;/h2*18-19H,2-17H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyPUYPFNCPLLJNCH-UHFFFAOYSA-L
MW803.14 g/mol
LogP8.87
Rot. Bonds36

About calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)

calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate) (PubChem CID 173040647) has the molecular formula C44H74CaO10 and a molecular weight of 803.14 g/mol. Its IUPAC name is calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namecalcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
PubChem CID173040647
Molecular FormulaC44H74CaO10
Molecular Weight803.14 g/mol
Exact Mass802.49
IUPAC Namecalcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H38O5.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)19-18-20(23)24;/h2*18-19H,2-17H2,1H3,(H,23,24);/q;;+2/p-2
InChIKeyPUYPFNCPLLJNCH-UHFFFAOYSA-L
XLogP8.87
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.14
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate
CID 174884218
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
prop-2-enoyl tetradecanoate
CID 157201572
barium(2+);(Z)-4-butoxy-4-oxobut-2-enoate;octadecanoate
CID 161474430
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)?
The IUPAC name of calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate) (CID 173040647) is calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate).
What is the SMILES notation for calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)?
The canonical SMILES for calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate) is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)?
The InChIKey is PUYPFNCPLLJNCH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H38O5.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)19-18-20(23)24;/h2*18-19H,2-17H2,1H3,(H,23,24);/q;;+2/p-2.
What are the key properties of calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)?
calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate) has a molecular weight of 803.14 g/mol, XLogP of 8.87, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate) is sourced from PubChem (CID 173040647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).