(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid

C20H36O4 — CID 98067241

IUPAC(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h14-15,18H,2-13,16-17H2,1H3,(H,21,22)(H,23,24)/b15-14+/t18-/m1/s1
InChIKeyOEFYCSSKUNVOSE-LGHUBQEGSA-N
MW340.50 g/mol
LogP5.81
Rot. Bonds17

About (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid (PubChem CID 98067241) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
PubChem CID98067241
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h14-15,18H,2-13,16-17H2,1H3,(H,21,22)(H,23,24)/b15-14+/t18-/m1/s1
InChIKeyOEFYCSSKUNVOSE-LGHUBQEGSA-N
XLogP5.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
2-[(2E,4E)-undeca-2,4-dienyl]butanedioic acid
CID 101278080
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
2-oct-2-enyldec-4-enedioic acid
CID 123647118
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
CID 177410422
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid?
The IUPAC name of (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid (CID 98067241) is (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid.
What is the SMILES notation for (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid?
The canonical SMILES for (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid is CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid?
The InChIKey is OEFYCSSKUNVOSE-LGHUBQEGSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h14-15,18H,2-13,16-17H2,1H3,(H,21,22)(H,23,24)/b15-14+/t18-/m1/s1.
What are the key properties of (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid?
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid has a molecular weight of 340.50 g/mol, XLogP of 5.81, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-hexadec-2-enyl]butanedioic acid is sourced from PubChem (CID 98067241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).