(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid

C20H35IO3 — CID 45111061

IUPAC(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid
SMILESO=C(O)CCC/C=C\CCCCCCCC1OC1CCCCC[125I]
InChIInChI=1S/C20H35IO3/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h4,6,18-19H,1-3,5,7-17H2,(H,22,23)/b6-4-/i21-2
InChIKeyFENDMXBXUZDELY-FFCFTUCTSA-N
MW448.40 g/mol
LogP6.29
Rot. Bonds17

About (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid

(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid (PubChem CID 45111061) has the molecular formula C20H35IO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid
PubChem CID45111061
Molecular FormulaC20H35IO3
Molecular Weight448.40 g/mol
Exact Mass448.16
IUPAC Name(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid
SMILESO=C(O)CCC/C=C\CCCCCCCC1OC1CCCCC[125I]
InChIInChI=1S/C20H35IO3/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h4,6,18-19H,1-3,5,7-17H2,(H,22,23)/b6-4-/i21-2
InChIKeyFENDMXBXUZDELY-FFCFTUCTSA-N
XLogP6.29
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
CID 100914605
(Z)-dodec-5-enedioic acid
CID 86751837
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129

Frequently Asked Questions

What is the IUPAC name of (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid?
The IUPAC name of (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid (CID 45111061) is (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid.
What is the SMILES notation for (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid?
The canonical SMILES for (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid is O=C(O)CCC/C=C\CCCCCCCC1OC1CCCCC[125I].
What is the InChIKey of (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid?
The InChIKey is FENDMXBXUZDELY-FFCFTUCTSA-N. The full InChI is InChI=1S/C20H35IO3/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h4,6,18-19H,1-3,5,7-17H2,(H,22,23)/b6-4-/i21-2.
What are the key properties of (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid?
(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid has a molecular weight of 448.40 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid is sourced from PubChem (CID 45111061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).