2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H31BO2 — CID 145390909

IUPAC2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C\C=C(/CC)C1=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2CC1
InChIInChI=1S/C23H31BO2/c1-7-9-10-17(8-2)18-11-12-20-16-21(14-13-19(20)15-18)24-25-22(3,4)23(5,6)26-24/h7,9-10,13-16H,8,11-12H2,1-6H3/b9-7-,17-10+
InChIKeyRLAQAVYUYDUIQP-XSGUUGEKSA-N
MW350.31 g/mol
LogP5.23
Rot. Bonds4

About 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 145390909) has the molecular formula C23H31BO2 and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID145390909
Molecular FormulaC23H31BO2
Molecular Weight350.31 g/mol
Exact Mass350.24
IUPAC Name2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C\C=C(/CC)C1=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2CC1
InChIInChI=1S/C23H31BO2/c1-7-9-10-17(8-2)18-11-12-20-16-21(14-13-19(20)15-18)24-25-22(3,4)23(5,6)26-24/h7,9-10,13-16H,8,11-12H2,1-6H3/b9-7-,17-10+
InChIKeyRLAQAVYUYDUIQP-XSGUUGEKSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.31
LogP ≤ 55.23
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 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 145390909) is 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C=C\C=C(/CC)C1=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2CC1.
What is the InChIKey of 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RLAQAVYUYDUIQP-XSGUUGEKSA-N. The full InChI is InChI=1S/C23H31BO2/c1-7-9-10-17(8-2)18-11-12-20-16-21(14-13-19(20)15-18)24-25-22(3,4)23(5,6)26-24/h7,9-10,13-16H,8,11-12H2,1-6H3/b9-7-,17-10+.
What are the key properties of 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 350.31 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3E,5Z)-hepta-3,5-dien-3-yl]-7,8-dihydronaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 145390909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).