4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C13H21BO2 — CID 123227744

IUPAC4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=CC=CCC1(C)OB(C(=C)C)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-7-8-9-10-13(6)12(4,5)15-14(16-13)11(2)3/h7-9H,1-2,10H2,3-6H3
InChIKeyRLCLWVQPUCVKPN-UHFFFAOYSA-N
MW220.12 g/mol
LogP3.31
Rot. Bonds4

About 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 123227744) has the molecular formula C13H21BO2 and a molecular weight of 220.12 g/mol. Its IUPAC name is 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID123227744
Molecular FormulaC13H21BO2
Molecular Weight220.12 g/mol
Exact Mass220.16
IUPAC Name4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=CC=CCC1(C)OB(C(=C)C)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-7-8-9-10-13(6)12(4,5)15-14(16-13)11(2)3/h7-9H,1-2,10H2,3-6H3
InChIKeyRLCLWVQPUCVKPN-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 123227744) is 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=CC=CCC1(C)OB(C(=C)C)OC1(C)C.
What is the InChIKey of 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is RLCLWVQPUCVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO2/c1-7-8-9-10-13(6)12(4,5)15-14(16-13)11(2)3/h7-9H,1-2,10H2,3-6H3.
What are the key properties of 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 220.12 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-5-penta-2,4-dienyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 123227744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).