calcium;2-(2-butyldodecyl)propanedioic acid;hydride

C19H38CaO4 — CID 174967651

IUPACcalcium;2-(2-butyldodecyl)propanedioic acid;hydride
SMILESCCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C19H36O4.Ca.2H/c1-3-5-7-8-9-10-11-12-14-16(13-6-4-2)15-17(18(20)21)19(22)23;;;/h16-17H,3-15H2,1-2H3,(H,20,21)(H,22,23);;;/q;+2;2*-1
InChIKeyMDQHUHYYOATVQG-UHFFFAOYSA-N
MW370.59 g/mol
LogP5.34
Rot. Bonds16

About calcium;2-(2-butyldodecyl)propanedioic acid;hydride

calcium;2-(2-butyldodecyl)propanedioic acid;hydride (PubChem CID 174967651) has the molecular formula C19H38CaO4 and a molecular weight of 370.59 g/mol. Its IUPAC name is calcium;2-(2-butyldodecyl)propanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;2-(2-butyldodecyl)propanedioic acid;hydride
PubChem CID174967651
Molecular FormulaC19H38CaO4
Molecular Weight370.59 g/mol
Exact Mass370.24
IUPAC Namecalcium;2-(2-butyldodecyl)propanedioic acid;hydride
SMILESCCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C19H36O4.Ca.2H/c1-3-5-7-8-9-10-11-12-14-16(13-6-4-2)15-17(18(20)21)19(22)23;;;/h16-17H,3-15H2,1-2H3,(H,20,21)(H,22,23);;;/q;+2;2*-1
InChIKeyMDQHUHYYOATVQG-UHFFFAOYSA-N
XLogP5.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyltetradecyl)propanedioic acid
CID 174968707
sodium;2-(2-heptyltetradecyl)propanedioic acid;hydride
CID 175226283
magnesium;hydride;2-(2-pentyltetradecyl)propanedioic acid
CID 174967520
sodium;hydride;2-(2-propyltetradecyl)propanedioic acid
CID 174968853
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
2-(8-methyl-2-propylnonyl)propanedioic acid
CID 18769237
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
2-decyl-4-hexyldodecanoic acid
CID 23195131

Frequently Asked Questions

What is the IUPAC name of calcium;2-(2-butyldodecyl)propanedioic acid;hydride?
The IUPAC name of calcium;2-(2-butyldodecyl)propanedioic acid;hydride (CID 174967651) is calcium;2-(2-butyldodecyl)propanedioic acid;hydride.
What is the SMILES notation for calcium;2-(2-butyldodecyl)propanedioic acid;hydride?
The canonical SMILES for calcium;2-(2-butyldodecyl)propanedioic acid;hydride is CCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-(2-butyldodecyl)propanedioic acid;hydride?
The InChIKey is MDQHUHYYOATVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.Ca.2H/c1-3-5-7-8-9-10-11-12-14-16(13-6-4-2)15-17(18(20)21)19(22)23;;;/h16-17H,3-15H2,1-2H3,(H,20,21)(H,22,23);;;/q;+2;2*-1.
What are the key properties of calcium;2-(2-butyldodecyl)propanedioic acid;hydride?
calcium;2-(2-butyldodecyl)propanedioic acid;hydride has a molecular weight of 370.59 g/mol, XLogP of 5.34, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(2-butyldodecyl)propanedioic acid;hydride is sourced from PubChem (CID 174967651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).