(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one

C25H46O3 — CID 13192747

IUPAC(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(=O)CC(OCC)OCC
InChIInChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25(27-5-2)28-6-3/h10-11,13-14,25H,4-9,12,15-23H2,1-3H3/b11-10+,14-13+
InChIKeyFZEQGYRTHNNATL-IWCZYTNJSA-N
MW394.64 g/mol
LogP7.55
Rot. Bonds21

About (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one

(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one (PubChem CID 13192747) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one.

Molecular Properties

Compound Name(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one
PubChem CID13192747
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(=O)CC(OCC)OCC
InChIInChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25(27-5-2)28-6-3/h10-11,13-14,25H,4-9,12,15-23H2,1-3H3/b11-10+,14-13+
InChIKeyFZEQGYRTHNNATL-IWCZYTNJSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one?
The IUPAC name of (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one (CID 13192747) is (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one.
What is the SMILES notation for (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one?
The canonical SMILES for (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one is CCCCC/C=C/C/C=C/CCCCCCCCC(=O)CC(OCC)OCC.
What is the InChIKey of (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one?
The InChIKey is FZEQGYRTHNNATL-IWCZYTNJSA-N. The full InChI is InChI=1S/C25H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25(27-5-2)28-6-3/h10-11,13-14,25H,4-9,12,15-23H2,1-3H3/b11-10+,14-13+.
What are the key properties of (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one?
(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one has a molecular weight of 394.64 g/mol, XLogP of 7.55, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one is sourced from PubChem (CID 13192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).