(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten

C12H19BO3W — CID 145384664

IUPAC(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
SMILESC/C=C\C(=C/C=O)B1OC(C)(C)C(C)(C)O1.[W]
InChIInChI=1S/C12H19BO3.W/c1-6-7-10(8-9-14)13-15-11(2,3)12(4,5)16-13;/h6-9H,1-5H3;/b7-6-,10-8+;
InChIKeyOQKGEOCRYJVTFU-ZGSKTAACSA-N
MW405.93 g/mol
LogP2.32
Rot. Bonds3

About (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten

(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten (PubChem CID 145384664) has the molecular formula C12H19BO3W and a molecular weight of 405.93 g/mol. Its IUPAC name is (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten.

Molecular Properties

Compound Name(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
PubChem CID145384664
Molecular FormulaC12H19BO3W
Molecular Weight405.93 g/mol
Exact Mass406.09
IUPAC Name(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
SMILESC/C=C\C(=C/C=O)B1OC(C)(C)C(C)(C)O1.[W]
InChIInChI=1S/C12H19BO3.W/c1-6-7-10(8-9-14)13-15-11(2,3)12(4,5)16-13;/h6-9H,1-5H3;/b7-6-,10-8+;
InChIKeyOQKGEOCRYJVTFU-ZGSKTAACSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal
CID 145384665
(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine
CID 147652041
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
CID 145174321
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 11745556
(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 88602147
(Z)-3-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 142517083
(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
CID 129317517

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten?
The IUPAC name of (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten (CID 145384664) is (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten.
What is the SMILES notation for (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten?
The canonical SMILES for (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten is C/C=C\C(=C/C=O)B1OC(C)(C)C(C)(C)O1.[W].
What is the InChIKey of (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten?
The InChIKey is OQKGEOCRYJVTFU-ZGSKTAACSA-N. The full InChI is InChI=1S/C12H19BO3.W/c1-6-7-10(8-9-14)13-15-11(2,3)12(4,5)16-13;/h6-9H,1-5H3;/b7-6-,10-8+;.
What are the key properties of (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten?
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten has a molecular weight of 405.93 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten is sourced from PubChem (CID 145384664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).