disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate

C21H36Na2O7 — CID 174686374

IUPACdisodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O4.CH2O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2-1(3)4;;/h16-17H,2-15,18H2,1H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/b17-16-;;;
InChIKeyROPHCIIJVCFJAX-WQKNRVTRSA-L
MW446.49 g/mol
LogP-2.79
Rot. Bonds17

About disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate

disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate (PubChem CID 174686374) has the molecular formula C21H36Na2O7 and a molecular weight of 446.49 g/mol. Its IUPAC name is disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate.

Molecular Properties

Compound Namedisodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
PubChem CID174686374
Molecular FormulaC21H36Na2O7
Molecular Weight446.49 g/mol
Exact Mass446.23
IUPAC Namedisodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C20H36O4.CH2O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2-1(3)4;;/h16-17H,2-15,18H2,1H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/b17-16-;;;
InChIKeyROPHCIIJVCFJAX-WQKNRVTRSA-L
XLogP-2.79
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate?
The IUPAC name of disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate (CID 174686374) is disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate.
What is the SMILES notation for disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate?
The canonical SMILES for disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate is CCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate?
The InChIKey is ROPHCIIJVCFJAX-WQKNRVTRSA-L. The full InChI is InChI=1S/C20H36O4.CH2O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2-1(3)4;;/h16-17H,2-15,18H2,1H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/b17-16-;;;.
What are the key properties of disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate?
disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate has a molecular weight of 446.49 g/mol, XLogP of -2.79, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate is sourced from PubChem (CID 174686374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).