disodium;2-cyclopentyl-3-ethylbut-2-enedioate

C11H14Na2O4 — CID 73230637

IUPACdisodium;2-cyclopentyl-3-ethylbut-2-enedioate
SMILESCCC(C(=O)[O-])=C(C(=O)[O-])C1CCCC1.[Na+].[Na+]
InChIInChI=1S/C11H16O4.2Na/c1-2-8(10(12)13)9(11(14)15)7-5-3-4-6-7;;/h7H,2-6H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyGJNXHNHEVASVQQ-UHFFFAOYSA-L
MW256.21 g/mol
LogP-6.61
Rot. Bonds4

About disodium;2-cyclopentyl-3-ethylbut-2-enedioate

disodium;2-cyclopentyl-3-ethylbut-2-enedioate (PubChem CID 73230637) has the molecular formula C11H14Na2O4 and a molecular weight of 256.21 g/mol. Its IUPAC name is disodium;2-cyclopentyl-3-ethylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;2-cyclopentyl-3-ethylbut-2-enedioate
PubChem CID73230637
Molecular FormulaC11H14Na2O4
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Namedisodium;2-cyclopentyl-3-ethylbut-2-enedioate
SMILESCCC(C(=O)[O-])=C(C(=O)[O-])C1CCCC1.[Na+].[Na+]
InChIInChI=1S/C11H16O4.2Na/c1-2-8(10(12)13)9(11(14)15)7-5-3-4-6-7;;/h7H,2-6H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyGJNXHNHEVASVQQ-UHFFFAOYSA-L
XLogP-6.61
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-6.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate
CID 22289399
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
CID 22289458
(Z)-3-cyclohexyl-2-ethylbut-2-enoic acid
CID 165441204
disodium;bis(cyclopentanecarboxylate);methanedithiolate;molybdenum;molybdenum(3+);sulfanide
CID 23229980
1-cyclopentylethanone;propane
CID 145026358
(E)-1-cyclohexyl-2-ethylbut-2-en-1-one
CID 24977366
trisodium;propanoate
CID 86625665
sodium 2-cyclopropyl-2-oxoacetate
CID 140749850
cyclotetradecanecarboxylate
CID 140590492
cyclohexyl(triethylsilyl)methanone
CID 15093454
3-amino-2-ethylbut-2-enoate
CID 71436958
trisodium;cyclopropanecarboxylate
CID 141381064

Frequently Asked Questions

What is the IUPAC name of disodium;2-cyclopentyl-3-ethylbut-2-enedioate?
The IUPAC name of disodium;2-cyclopentyl-3-ethylbut-2-enedioate (CID 73230637) is disodium;2-cyclopentyl-3-ethylbut-2-enedioate.
What is the SMILES notation for disodium;2-cyclopentyl-3-ethylbut-2-enedioate?
The canonical SMILES for disodium;2-cyclopentyl-3-ethylbut-2-enedioate is CCC(C(=O)[O-])=C(C(=O)[O-])C1CCCC1.[Na+].[Na+].
What is the InChIKey of disodium;2-cyclopentyl-3-ethylbut-2-enedioate?
The InChIKey is GJNXHNHEVASVQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16O4.2Na/c1-2-8(10(12)13)9(11(14)15)7-5-3-4-6-7;;/h7H,2-6H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;2-cyclopentyl-3-ethylbut-2-enedioate?
disodium;2-cyclopentyl-3-ethylbut-2-enedioate has a molecular weight of 256.21 g/mol, XLogP of -6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-cyclopentyl-3-ethylbut-2-enedioate is sourced from PubChem (CID 73230637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).