calcium;nonadecanoic acid;carbonate

C20H38CaO5 — CID 174780651

IUPACcalcium;nonadecanoic acid;carbonate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C19H38O2.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2-1(3)4;/h2-18H2,1H3,(H,20,21);(H2,2,3,4);/q;;+2/p-2
InChIKeyBCMZRYMWKNQOJQ-UHFFFAOYSA-L
MW398.60 g/mol
LogP3.89
Rot. Bonds17

About calcium;nonadecanoic acid;carbonate

calcium;nonadecanoic acid;carbonate (PubChem CID 174780651) has the molecular formula C20H38CaO5 and a molecular weight of 398.60 g/mol. Its IUPAC name is calcium;nonadecanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;nonadecanoic acid;carbonate
PubChem CID174780651
Molecular FormulaC20H38CaO5
Molecular Weight398.60 g/mol
Exact Mass398.23
IUPAC Namecalcium;nonadecanoic acid;carbonate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C19H38O2.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2-1(3)4;/h2-18H2,1H3,(H,20,21);(H2,2,3,4);/q;;+2/p-2
InChIKeyBCMZRYMWKNQOJQ-UHFFFAOYSA-L
XLogP3.89
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of calcium;nonadecanoic acid;carbonate?
The IUPAC name of calcium;nonadecanoic acid;carbonate (CID 174780651) is calcium;nonadecanoic acid;carbonate.
What is the SMILES notation for calcium;nonadecanoic acid;carbonate?
The canonical SMILES for calcium;nonadecanoic acid;carbonate is CCCCCCCCCCCCCCCCCCC(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;nonadecanoic acid;carbonate?
The InChIKey is BCMZRYMWKNQOJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H38O2.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2-1(3)4;/h2-18H2,1H3,(H,20,21);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;nonadecanoic acid;carbonate?
calcium;nonadecanoic acid;carbonate has a molecular weight of 398.60 g/mol, XLogP of 3.89, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;nonadecanoic acid;carbonate is sourced from PubChem (CID 174780651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).