(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol

C23H28O2Se2 — CID 10696514

IUPAC(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol
SMILESCCO/C=C(\[Se]c1ccccc1)C(O)/C(=C/C(C)(C)C)[Se]c1ccccc1
InChIInChI=1S/C23H28O2Se2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-17,22,24H,5H2,1-4H3/b20-16-,21-17-
InChIKeyDATKHAKOZJHZQT-ISPAOBMBSA-N
MW494.40 g/mol
LogP3.21
Rot. Bonds8

About (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol

(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol (PubChem CID 10696514) has the molecular formula C23H28O2Se2 and a molecular weight of 494.40 g/mol. Its IUPAC name is (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol
PubChem CID10696514
Molecular FormulaC23H28O2Se2
Molecular Weight494.40 g/mol
Exact Mass496.04
IUPAC Name(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol
SMILESCCO/C=C(\[Se]c1ccccc1)C(O)/C(=C/C(C)(C)C)[Se]c1ccccc1
InChIInChI=1S/C23H28O2Se2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-17,22,24H,5H2,1-4H3/b20-16-,21-17-
InChIKeyDATKHAKOZJHZQT-ISPAOBMBSA-N
XLogP3.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-ethoxy-4,4-dimethyl-2-phenyltellanylpent-1-en-3-ol
CID 11302916
(E)-1-ethoxy-4,4-dimethyl-2-phenyltellanylpent-1-en-3-ol
CID 11337394
(E)-3,4-bis(phenylselanyl)but-3-en-2-ol
CID 134932760
(Z)-3,4-bis(phenylselanyl)but-3-en-2-ol
CID 134932878
(E)-4-phenyl-3-phenylselanylbut-3-en-2-ol
CID 134987900
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
CID 10598779
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylselanylhexa-1,4-dien-3-ol
CID 10788587
(Z)-1,2-bis(phenylselanyl)pent-1-en-3-ol
CID 11153665
1,1-Bis(phenylselanyl)propan-2-ol
CID 12738142
(E,4R)-4-[tert-butyl(diphenyl)silyl]oxyhex-2-en-1-ol
CID 140928393
(2R)-4-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-ol
CID 173573626
4-[Tert-butyl(diphenyl)silyl]oxybut-3-en-2-ol
CID 173573633

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol?
The IUPAC name of (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol (CID 10696514) is (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol.
What is the SMILES notation for (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol?
The canonical SMILES for (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol is CCO/C=C(\[Se]c1ccccc1)C(O)/C(=C/C(C)(C)C)[Se]c1ccccc1.
What is the InChIKey of (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol?
The InChIKey is DATKHAKOZJHZQT-ISPAOBMBSA-N. The full InChI is InChI=1S/C23H28O2Se2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-17,22,24H,5H2,1-4H3/b20-16-,21-17-.
What are the key properties of (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol?
(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol has a molecular weight of 494.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol is sourced from PubChem (CID 10696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).