2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H35BO2 — CID 123631357

IUPAC2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)C(=CC(C)=CC)C(=CC(C)CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H35BO2/c1-11-16(5)13-18(15(3)4)19(14-17(6)12-2)22-23-20(7,8)21(9,10)24-22/h11,13-14,17H,3,12H2,1-2,4-10H3
InChIKeyDTIAIVYTSAHQGH-UHFFFAOYSA-N
MW330.32 g/mol
LogP6.06
Rot. Bonds6

About 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123631357) has the molecular formula C21H35BO2 and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123631357
Molecular FormulaC21H35BO2
Molecular Weight330.32 g/mol
Exact Mass330.27
IUPAC Name2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)C(=CC(C)=CC)C(=CC(C)CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H35BO2/c1-11-16(5)13-18(15(3)4)19(14-17(6)12-2)22-23-20(7,8)21(9,10)24-22/h11,13-14,17H,3,12H2,1-2,4-10H3
InChIKeyDTIAIVYTSAHQGH-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 91175342
(4E,6Z)-2,6-dimethyl-3-methylidene-4-prop-1-en-2-ylocta-1,4,6-triene
CID 153356652
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
(2E,4Z)-2,4,6-trimethylocta-2,4-dien-1-ol
CID 101448778
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(E,5S)-3,5-dimethylhept-3-ene
CID 25021557
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123849356
4,4,5,5-tetramethyl-2-(3-methylpent-1-enyl)-1,3,2-dioxaborolane
CID 85151128
(4R)-2,4-dimethylhex-2-ene
CID 142611901
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,3,2-dioxaborolane
CID 11748396

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123631357) is 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(C)C(=CC(C)=CC)C(=CC(C)CC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DTIAIVYTSAHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BO2/c1-11-16(5)13-18(15(3)4)19(14-17(6)12-2)22-23-20(7,8)21(9,10)24-22/h11,13-14,17H,3,12H2,1-2,4-10H3.
What are the key properties of 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.32 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-6-prop-1-en-2-yldeca-4,6,8-trien-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123631357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).