sodium 2-methanidylhexadecan-2-yl prop-2-enoate

C20H37NaO2 — CID 175848544

IUPACsodium 2-methanidylhexadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC([CH2-])(C)CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C20H37O2.Na/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(3,4)22-19(21)6-2;/h6H,2-3,5,7-18H2,1,4H3;/q-1;+1
InChIKeyFCDILNDIUDADJC-UHFFFAOYSA-N
MW332.50 g/mol
LogP3.40
Rot. Bonds15

About sodium 2-methanidylhexadecan-2-yl prop-2-enoate

sodium 2-methanidylhexadecan-2-yl prop-2-enoate (PubChem CID 175848544) has the molecular formula C20H37NaO2 and a molecular weight of 332.50 g/mol. Its IUPAC name is sodium 2-methanidylhexadecan-2-yl prop-2-enoate.

Molecular Properties

Compound Namesodium 2-methanidylhexadecan-2-yl prop-2-enoate
PubChem CID175848544
Molecular FormulaC20H37NaO2
Molecular Weight332.50 g/mol
Exact Mass332.27
IUPAC Namesodium 2-methanidylhexadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC([CH2-])(C)CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C20H37O2.Na/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(3,4)22-19(21)6-2;/h6H,2-3,5,7-18H2,1,4H3;/q-1;+1
InChIKeyFCDILNDIUDADJC-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
2-[ethyl(methyl)amino]heptan-2-yl prop-2-enoate
CID 175005833
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
dimethyl-octyl-(2-prop-2-enoyloxypropan-2-yl)azanium
CID 174984277

Frequently Asked Questions

What is the IUPAC name of sodium 2-methanidylhexadecan-2-yl prop-2-enoate?
The IUPAC name of sodium 2-methanidylhexadecan-2-yl prop-2-enoate (CID 175848544) is sodium 2-methanidylhexadecan-2-yl prop-2-enoate.
What is the SMILES notation for sodium 2-methanidylhexadecan-2-yl prop-2-enoate?
The canonical SMILES for sodium 2-methanidylhexadecan-2-yl prop-2-enoate is C=CC(=O)OC([CH2-])(C)CCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2-methanidylhexadecan-2-yl prop-2-enoate?
The InChIKey is FCDILNDIUDADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O2.Na/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(3,4)22-19(21)6-2;/h6H,2-3,5,7-18H2,1,4H3;/q-1;+1.
What are the key properties of sodium 2-methanidylhexadecan-2-yl prop-2-enoate?
sodium 2-methanidylhexadecan-2-yl prop-2-enoate has a molecular weight of 332.50 g/mol, XLogP of 3.40, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methanidylhexadecan-2-yl prop-2-enoate is sourced from PubChem (CID 175848544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).