2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H39BO2 — CID 89198295

IUPAC2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC1=C(/C=C(\C)B2OC(C)(C)C(C)(C)O2)C(CC)(CCC(C)C)C2C=CC=CC12
InChIInChI=1S/C27H39BO2/c1-10-21-22-14-12-13-15-23(22)27(11-2,17-16-19(3)4)24(21)18-20(5)28-29-25(6,7)26(8,9)30-28/h1,12-15,18-19,22-23H,11,16-17H2,2-9H3/b20-18+
InChIKeyCJLGPEDJWCULEK-CZIZESTLSA-N
MW406.42 g/mol
LogP6.70
Rot. Bonds6

About 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 89198295) has the molecular formula C27H39BO2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID89198295
Molecular FormulaC27H39BO2
Molecular Weight406.42 g/mol
Exact Mass406.30
IUPAC Name2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC1=C(/C=C(\C)B2OC(C)(C)C(C)(C)O2)C(CC)(CCC(C)C)C2C=CC=CC12
InChIInChI=1S/C27H39BO2/c1-10-21-22-14-12-13-15-23(22)27(11-2,17-16-19(3)4)24(21)18-20(5)28-29-25(6,7)26(8,9)30-28/h1,12-15,18-19,22-23H,11,16-17H2,2-9H3/b20-18+
InChIKeyCJLGPEDJWCULEK-CZIZESTLSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 89198295) is 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CC1=C(/C=C(\C)B2OC(C)(C)C(C)(C)O2)C(CC)(CCC(C)C)C2C=CC=CC12.
What is the InChIKey of 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CJLGPEDJWCULEK-CZIZESTLSA-N. The full InChI is InChI=1S/C27H39BO2/c1-10-21-22-14-12-13-15-23(22)27(11-2,17-16-19(3)4)24(21)18-20(5)28-29-25(6,7)26(8,9)30-28/h1,12-15,18-19,22-23H,11,16-17H2,2-9H3/b20-18+.
What are the key properties of 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 406.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[1-ethyl-3-ethynyl-1-(3-methylbutyl)-3a,7a-dihydroinden-2-yl]prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 89198295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).