calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate

C21H40CaO4 — CID 174485858

IUPACcalcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H38O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;;;/h10-11,19,22H,3-9,12-18H2,1-2H3;;;/q;+2;2*-1/b11-10-;;;
InChIKeyCORDRAIHUBINTK-RVVQQURLSA-N
MW396.63 g/mol
LogP5.32
Rot. Bonds16

About calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate

calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate (PubChem CID 174485858) has the molecular formula C21H40CaO4 and a molecular weight of 396.63 g/mol. Its IUPAC name is calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
PubChem CID174485858
Molecular FormulaC21H40CaO4
Molecular Weight396.63 g/mol
Exact Mass396.26
IUPAC Namecalcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H38O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;;;/h10-11,19,22H,3-9,12-18H2,1-2H3;;;/q;+2;2*-1/b11-10-;;;
InChIKeyCORDRAIHUBINTK-RVVQQURLSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
CID 172741871
CID 172741871
CID 87243127
CID 87243127
CID 172853270
CID 172853270
sodium;hydride;2-hydroxypropanoyl hexanoate
CID 173099387
2-bromopropanoyl octadec-9-enoate
CID 173459100
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate?
The IUPAC name of calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate (CID 174485858) is calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate.
What is the SMILES notation for calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate?
The canonical SMILES for calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(C)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate?
The InChIKey is CORDRAIHUBINTK-RVVQQURLSA-N. The full InChI is InChI=1S/C21H38O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;;;/h10-11,19,22H,3-9,12-18H2,1-2H3;;;/q;+2;2*-1/b11-10-;;;.
What are the key properties of calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate?
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate has a molecular weight of 396.63 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate is sourced from PubChem (CID 174485858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).