disodium;hydride;16-methylheptadecanal;propanoic acid

C21H44Na2O3 — CID 174913733

IUPACdisodium;hydride;16-methylheptadecanal;propanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC=O.CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H36O.C3H6O2.2Na.2H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-2-3(4)5;;;;/h17-18H,3-16H2,1-2H3;2H2,1H3,(H,4,5);;;;/q;;2*+1;2*-1
InChIKeyAKUQHMXMMDRQOJ-UHFFFAOYSA-N
MW390.56 g/mol
LogP1.02
Rot. Bonds16

About disodium;hydride;16-methylheptadecanal;propanoic acid

disodium;hydride;16-methylheptadecanal;propanoic acid (PubChem CID 174913733) has the molecular formula C21H44Na2O3 and a molecular weight of 390.56 g/mol. Its IUPAC name is disodium;hydride;16-methylheptadecanal;propanoic acid.

Molecular Properties

Compound Namedisodium;hydride;16-methylheptadecanal;propanoic acid
PubChem CID174913733
Molecular FormulaC21H44Na2O3
Molecular Weight390.56 g/mol
Exact Mass390.31
IUPAC Namedisodium;hydride;16-methylheptadecanal;propanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC=O.CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H36O.C3H6O2.2Na.2H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-2-3(4)5;;;;/h17-18H,3-16H2,1-2H3;2H2,1H3,(H,4,5);;;;/q;;2*+1;2*-1
InChIKeyAKUQHMXMMDRQOJ-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
methane;12-methyltridecanal
CID 175307429
sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal
CID 174828578
alumane;6-methylheptanal
CID 174999973
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
sodium;hydride;6-methylheptanoic acid
CID 174475906
12-hydroxytridecanal
CID 11961599
17-methyloctadeca-5,9-dienoic acid
CID 75955144

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;16-methylheptadecanal;propanoic acid?
The IUPAC name of disodium;hydride;16-methylheptadecanal;propanoic acid (CID 174913733) is disodium;hydride;16-methylheptadecanal;propanoic acid.
What is the SMILES notation for disodium;hydride;16-methylheptadecanal;propanoic acid?
The canonical SMILES for disodium;hydride;16-methylheptadecanal;propanoic acid is CC(C)CCCCCCCCCCCCCCC=O.CCC(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;16-methylheptadecanal;propanoic acid?
The InChIKey is AKUQHMXMMDRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O.C3H6O2.2Na.2H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;1-2-3(4)5;;;;/h17-18H,3-16H2,1-2H3;2H2,1H3,(H,4,5);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;hydride;16-methylheptadecanal;propanoic acid?
disodium;hydride;16-methylheptadecanal;propanoic acid has a molecular weight of 390.56 g/mol, XLogP of 1.02, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;16-methylheptadecanal;propanoic acid is sourced from PubChem (CID 174913733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).