calcium 2-[(E)-hex-4-enyl]butanedioate

C10H14CaO4 — CID 102118568

IUPACcalcium 2-[(E)-hex-4-enyl]butanedioate
SMILESC/C=C/CCCC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C10H16O4.Ca/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2-3,8H,4-7H2,1H3,(H,11,12)(H,13,14);/q;+2/p-2/b3-2+;
InChIKeyOEECZEFDCJEEJD-SQQVDAMQSA-L
MW238.30 g/mol
LogP-1.14
Rot. Bonds7

About calcium 2-[(E)-hex-4-enyl]butanedioate

calcium 2-[(E)-hex-4-enyl]butanedioate (PubChem CID 102118568) has the molecular formula C10H14CaO4 and a molecular weight of 238.30 g/mol. Its IUPAC name is calcium 2-[(E)-hex-4-enyl]butanedioate.

Molecular Properties

Compound Namecalcium 2-[(E)-hex-4-enyl]butanedioate
PubChem CID102118568
Molecular FormulaC10H14CaO4
Molecular Weight238.30 g/mol
Exact Mass238.05
IUPAC Namecalcium 2-[(E)-hex-4-enyl]butanedioate
SMILESC/C=C/CCCC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C10H16O4.Ca/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2-3,8H,4-7H2,1H3,(H,11,12)(H,13,14);/q;+2/p-2/b3-2+;
InChIKeyOEECZEFDCJEEJD-SQQVDAMQSA-L
XLogP-1.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium (E)-3-carboxynon-7-enoate
CID 102118561
(2S)-butane-1,2,4-tricarboxylate
CID 7000096
(2R)-butane-1,2,4-tricarboxylate
CID 6992751
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
2-[(E)-dodec-10-enyl]butanedioic acid
CID 101277909
gallium propane-1,2,3-tricarboxylate
CID 175397549
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
2-ethylnon-7-enoic acid
CID 143730555
2-octylhexadeca-6,10,14-trienoic acid
CID 141369236
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007

Frequently Asked Questions

What is the IUPAC name of calcium 2-[(E)-hex-4-enyl]butanedioate?
The IUPAC name of calcium 2-[(E)-hex-4-enyl]butanedioate (CID 102118568) is calcium 2-[(E)-hex-4-enyl]butanedioate.
What is the SMILES notation for calcium 2-[(E)-hex-4-enyl]butanedioate?
The canonical SMILES for calcium 2-[(E)-hex-4-enyl]butanedioate is C/C=C/CCCC(CC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-[(E)-hex-4-enyl]butanedioate?
The InChIKey is OEECZEFDCJEEJD-SQQVDAMQSA-L. The full InChI is InChI=1S/C10H16O4.Ca/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2-3,8H,4-7H2,1H3,(H,11,12)(H,13,14);/q;+2/p-2/b3-2+;.
What are the key properties of calcium 2-[(E)-hex-4-enyl]butanedioate?
calcium 2-[(E)-hex-4-enyl]butanedioate has a molecular weight of 238.30 g/mol, XLogP of -1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[(E)-hex-4-enyl]butanedioate is sourced from PubChem (CID 102118568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).