(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one

C30H40O4 — CID 170254856

IUPAC(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one
SMILESCCCC1C/C=C/C/C=C/C/C=C/C=C(/C2CC/C=C/C/C=C/C/C=C/CCC(=O)O2)C(=O)O1
InChIInChI=1S/C30H40O4/c1-2-21-26-22-17-13-9-7-8-10-14-18-23-27(30(32)33-26)28-24-19-15-11-5-3-4-6-12-16-20-25-29(31)34-28/h3-4,7-8,11-18,23,26,28H,2,5-6,9-10,19-22,24-25H2,1H3/b4-3+,8-7+,15-11+,16-12+,17-13+,18-14+,27-23-
InChIKeyMLUQTRWQNHQEJA-PZXFKHAJSA-N
MW464.65 g/mol
LogP7.41
Rot. Bonds3

About (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one

(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one (PubChem CID 170254856) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one.

Molecular Properties

Compound Name(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one
PubChem CID170254856
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one
SMILESCCCC1C/C=C/C/C=C/C/C=C/C=C(/C2CC/C=C/C/C=C/C/C=C/CCC(=O)O2)C(=O)O1
InChIInChI=1S/C30H40O4/c1-2-21-26-22-17-13-9-7-8-10-14-18-23-27(30(32)33-26)28-24-19-15-11-5-3-4-6-12-16-20-25-29(31)34-28/h3-4,7-8,11-18,23,26,28H,2,5-6,9-10,19-22,24-25H2,1H3/b4-3+,8-7+,15-11+,16-12+,17-13+,18-14+,27-23-
InChIKeyMLUQTRWQNHQEJA-PZXFKHAJSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one?
The IUPAC name of (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one (CID 170254856) is (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one.
What is the SMILES notation for (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one?
The canonical SMILES for (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one is CCCC1C/C=C/C/C=C/C/C=C/C=C(/C2CC/C=C/C/C=C/C/C=C/CCC(=O)O2)C(=O)O1.
What is the InChIKey of (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one?
The InChIKey is MLUQTRWQNHQEJA-PZXFKHAJSA-N. The full InChI is InChI=1S/C30H40O4/c1-2-21-26-22-17-13-9-7-8-10-14-18-23-27(30(32)33-26)28-24-19-15-11-5-3-4-6-12-16-20-25-29(31)34-28/h3-4,7-8,11-18,23,26,28H,2,5-6,9-10,19-22,24-25H2,1H3/b4-3+,8-7+,15-11+,16-12+,17-13+,18-14+,27-23-.
What are the key properties of (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one?
(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one has a molecular weight of 464.65 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one is sourced from PubChem (CID 170254856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).