sodium 2-(prop-2-enoylamino)octadecanoate

C21H38NNaO3 — CID 23716734

IUPACsodium 2-(prop-2-enoylamino)octadecanoate
SMILESC=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO3.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2;/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyBIRMZWHQDLOCNK-UHFFFAOYSA-M
MW375.53 g/mol
LogP1.28
Rot. Bonds18

About sodium 2-(prop-2-enoylamino)octadecanoate

sodium 2-(prop-2-enoylamino)octadecanoate (PubChem CID 23716734) has the molecular formula C21H38NNaO3 and a molecular weight of 375.53 g/mol. Its IUPAC name is sodium 2-(prop-2-enoylamino)octadecanoate.

Molecular Properties

Compound Namesodium 2-(prop-2-enoylamino)octadecanoate
PubChem CID23716734
Molecular FormulaC21H38NNaO3
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC Namesodium 2-(prop-2-enoylamino)octadecanoate
SMILESC=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO3.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2;/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyBIRMZWHQDLOCNK-UHFFFAOYSA-M
XLogP1.28
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Acryloylamino)undecanoic acid
CID 19364831
Sodium acrylamidoundecanoate
CID 23705985
Sodium 11-(acryloylamino)undecanoate
CID 57355818
sodium N-(11-acrylamidoundecanoyl)-l-alaninate
CID 129851839
Sodium n-(11-acrylamidoundecanoyl)-l-valinate
CID 129887023
10-(Prop-2-enoylamino)undecanoic acid
CID 19601175
Trimethylsilyl 2-(2-methylprop-2-enoylamino)dodecanoate
CID 19704303
2-(Prop-2-enoylamino)octadecanoic acid
CID 19988434
9-(Prop-2-enoylamino)decanoic acid
CID 21133715
3-(Prop-2-enoylamino)tridecanoic acid
CID 21287612
10-Acrylamidostearic acid
CID 22715244
2-(Prop-2-enoylamino)heptanoic acid
CID 22904718

Frequently Asked Questions

What is the IUPAC name of sodium 2-(prop-2-enoylamino)octadecanoate?
The IUPAC name of sodium 2-(prop-2-enoylamino)octadecanoate (CID 23716734) is sodium 2-(prop-2-enoylamino)octadecanoate.
What is the SMILES notation for sodium 2-(prop-2-enoylamino)octadecanoate?
The canonical SMILES for sodium 2-(prop-2-enoylamino)octadecanoate is C=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(prop-2-enoylamino)octadecanoate?
The InChIKey is BIRMZWHQDLOCNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39NO3.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2;/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(prop-2-enoylamino)octadecanoate?
sodium 2-(prop-2-enoylamino)octadecanoate has a molecular weight of 375.53 g/mol, XLogP of 1.28, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(prop-2-enoylamino)octadecanoate is sourced from PubChem (CID 23716734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).