sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate

C17H29NaO3 — CID 87265406

IUPACsodium 2,2-dimethyl-3-prop-2-enoyldodecanoate
SMILESC=CC(=O)C(CCCCCCCCC)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O3.Na/c1-5-7-8-9-10-11-12-13-14(15(18)6-2)17(3,4)16(19)20;/h6,14H,2,5,7-13H2,1,3-4H3,(H,19,20);/q;+1/p-1
InChIKeyONVZJDSDTHTODT-UHFFFAOYSA-M
MW304.41 g/mol
LogP0.28
Rot. Bonds12

About sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate

sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate (PubChem CID 87265406) has the molecular formula C17H29NaO3 and a molecular weight of 304.41 g/mol. Its IUPAC name is sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate.

Molecular Properties

Compound Namesodium 2,2-dimethyl-3-prop-2-enoyldodecanoate
PubChem CID87265406
Molecular FormulaC17H29NaO3
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Namesodium 2,2-dimethyl-3-prop-2-enoyldodecanoate
SMILESC=CC(=O)C(CCCCCCCCC)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C17H30O3.Na/c1-5-7-8-9-10-11-12-13-14(15(18)6-2)17(3,4)16(19)20;/h6,14H,2,5,7-13H2,1,3-4H3,(H,19,20);/q;+1/p-1
InChIKeyONVZJDSDTHTODT-UHFFFAOYSA-M
XLogP0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate?
The IUPAC name of sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate (CID 87265406) is sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate.
What is the SMILES notation for sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate?
The canonical SMILES for sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate is C=CC(=O)C(CCCCCCCCC)C(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate?
The InChIKey is ONVZJDSDTHTODT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30O3.Na/c1-5-7-8-9-10-11-12-13-14(15(18)6-2)17(3,4)16(19)20;/h6,14H,2,5,7-13H2,1,3-4H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate?
sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate has a molecular weight of 304.41 g/mol, XLogP of 0.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate is sourced from PubChem (CID 87265406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).