disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate

C20H34Na2O4 — CID 71508382

IUPACdisodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17(2)19(21)22;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;
InChIKeyNVWHADFICJAKNW-NSGFTINJSA-L
MW384.47 g/mol
LogP-2.71
Rot. Bonds16

About disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate

disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate (PubChem CID 71508382) has the molecular formula C20H34Na2O4 and a molecular weight of 384.47 g/mol. Its IUPAC name is disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
PubChem CID71508382
Molecular FormulaC20H34Na2O4
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Namedisodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17(2)19(21)22;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;
InChIKeyNVWHADFICJAKNW-NSGFTINJSA-L
XLogP-2.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 5-2.71
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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Related Compounds

sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
potassium;sodium;bis(tetradecanoate)
CID 158769581
(E)-3-ethyl-2-methylnon-2-enoate
CID 18356641
dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 22065655
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
potassium pentadecanoate
CID 23696764
octapotassium;octakis(decanoate)
CID 23617120
potassium decanoate
CID 23688501
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
sodium heptadecanoate
CID 23663632

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate (CID 71508382) is disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate is CCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate?
The InChIKey is NVWHADFICJAKNW-NSGFTINJSA-L. The full InChI is InChI=1S/C20H36O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17(2)19(21)22;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;.
What are the key properties of disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate?
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate has a molecular weight of 384.47 g/mol, XLogP of -2.71, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate is sourced from PubChem (CID 71508382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).