calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)

C48H86CaO12 — CID 23618464

IUPACcalcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(27)28)19(2)24(29)30-20(3)22(25)26;/h2*19-21H,4-18H2,1-3H3,(H,25,26)(H,27,28);/q;;+2/p-2
InChIKeyYLCWDDVRUQRTDS-UHFFFAOYSA-L
MW895.28 g/mol
LogP9.37
Rot. Bonds40

About calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)

calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate) (PubChem CID 23618464) has the molecular formula C48H86CaO12 and a molecular weight of 895.28 g/mol. Its IUPAC name is calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate).

Molecular Properties

Compound Namecalcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)
PubChem CID23618464
Molecular FormulaC48H86CaO12
Molecular Weight895.28 g/mol
Exact Mass894.57
IUPAC Namecalcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(27)28)19(2)24(29)30-20(3)22(25)26;/h2*19-21H,4-18H2,1-3H3,(H,25,26)(H,27,28);/q;;+2/p-2
InChIKeyYLCWDDVRUQRTDS-UHFFFAOYSA-L
XLogP9.37
TPSA207.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.28
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
CID 174987207
2,3-dioctadecylbutanedioate
CID 21183582
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
2-butan-2-ylpentadecanoic acid
CID 87442316
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)?
The IUPAC name of calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate) (CID 23618464) is calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate).
What is the SMILES notation for calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)?
The canonical SMILES for calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate) is CCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCC(C(=O)[O-])C(C)C(=O)OC(C)C(=O)O.[Ca+2].
What is the InChIKey of calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)?
The InChIKey is YLCWDDVRUQRTDS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(27)28)19(2)24(29)30-20(3)22(25)26;/h2*19-21H,4-18H2,1-3H3,(H,25,26)(H,27,28);/q;;+2/p-2.
What are the key properties of calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)?
calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate) has a molecular weight of 895.28 g/mol, XLogP of 9.37, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate) is sourced from PubChem (CID 23618464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).