(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one

C32H48O3 — CID 157311327

IUPAC(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
SMILESC/C=C/C(=O)CCCOCCCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(34)28-24-30-35-29-23-27-31(33)25-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,25H,3,7,10,13,16,19,22-24,26-30H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-4+
InChIKeyYXCSOSALWFDSSL-CRAYAGLOSA-N
MW480.73 g/mol
LogP8.76
Rot. Bonds23

About (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one

(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one (PubChem CID 157311327) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one.

Molecular Properties

Compound Name(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
PubChem CID157311327
Molecular FormulaC32H48O3
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
SMILESC/C=C/C(=O)CCCOCCCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(34)28-24-30-35-29-23-27-31(33)25-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,25H,3,7,10,13,16,19,22-24,26-30H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-4+
InChIKeyYXCSOSALWFDSSL-CRAYAGLOSA-N
XLogP8.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9E,17E)-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
CID 10308748
1,4-Dioxacyclodocosa-10,17-diene-8,19-dione
CID 90846625
1,4-Dioxacycloicosa-10,15-diene-8,17-dione
CID 90880672
[(5E,16E)-4-oxononadeca-5,16-dienyl] acetate
CID 117969829
carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
CID 157311326
10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one
CID 161101050
3-Ethyl-7-methoxyhept-2-en-4-one
CID 103447276
(E)-1,12-dimethoxydodec-7-en-6-one
CID 132509895

Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?
The IUPAC name of (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one (CID 157311327) is (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one.
What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?
The canonical SMILES for (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one is C/C=C/C(=O)CCCOCCCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?
The InChIKey is YXCSOSALWFDSSL-CRAYAGLOSA-N. The full InChI is InChI=1S/C32H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(34)28-24-30-35-29-23-27-31(33)25-4-2/h4-6,8-9,11-12,14-15,17-18,20-21,25H,3,7,10,13,16,19,22-24,26-30H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-4+.
What are the key properties of (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?
(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one has a molecular weight of 480.73 g/mol, XLogP of 8.76, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one is sourced from PubChem (CID 157311327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).