[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate

C15H27BO4 — CID 102140931

IUPAC[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
SMILESCCCC/C(=C\COC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-7-8-9-13(10-11-18-12(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b13-10+
InChIKeyNYNASUTXURDOIF-JLHYYAGUSA-N
MW282.19 g/mol
LogP3.30
Rot. Bonds6

About [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate

[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate (PubChem CID 102140931) has the molecular formula C15H27BO4 and a molecular weight of 282.19 g/mol. Its IUPAC name is [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
PubChem CID102140931
Molecular FormulaC15H27BO4
Molecular Weight282.19 g/mol
Exact Mass282.20
IUPAC Name[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
SMILESCCCC/C(=C\COC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BO4/c1-7-8-9-13(10-11-18-12(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b13-10+
InChIKeyNYNASUTXURDOIF-JLHYYAGUSA-N
XLogP3.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(Z)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-5-enyl] acetate
CID 11384778
methyl (Z)-2-morpholin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
CID 102364793
4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
CID 102364792
(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate
CID 54449645
[(E)-3-(acetyloxymethyl)dec-2-enyl] acetate
CID 11086836
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(E)-4-acetyloxy-3-tributylstannylbut-2-enyl] acetate
CID 13468497
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
CID 134903901
3-methylbut-2-enyl acetate
CID 87304509

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate (CID 102140931) is [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate is CCCC/C(=C\COC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate?
The InChIKey is NYNASUTXURDOIF-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H27BO4/c1-7-8-9-13(10-11-18-12(2)17)16-19-14(3,4)15(5,6)20-16/h10H,7-9,11H2,1-6H3/b13-10+.
What are the key properties of [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate?
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate has a molecular weight of 282.19 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate is sourced from PubChem (CID 102140931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).