disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate

C21H36Na2O4 — CID 71718564

IUPACdisodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H38O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23;;/h3-17H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2/b19-18-;;
InChIKeyUBARGWTUKHMVIP-OCAXGFLYSA-L
MW398.50 g/mol
LogP-2.32
Rot. Bonds17

About disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate

disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate (PubChem CID 71718564) has the molecular formula C21H36Na2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate
PubChem CID71718564
Molecular FormulaC21H36Na2O4
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Namedisodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H38O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23;;/h3-17H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2/b19-18-;;
InChIKeyUBARGWTUKHMVIP-OCAXGFLYSA-L
XLogP-2.32
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate (CID 71718564) is disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate is CCCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate?
The InChIKey is UBARGWTUKHMVIP-OCAXGFLYSA-L. The full InChI is InChI=1S/C21H38O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23;;/h3-17H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2/b19-18-;;.
What are the key properties of disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate?
disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate has a molecular weight of 398.50 g/mol, XLogP of -2.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate is sourced from PubChem (CID 71718564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).