1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone

C17H25BO3 — CID 171555444

IUPAC1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone
SMILESCC(=O)C1=C/CC/C=C(B2OC(C)(C)C(C)(C)O2)/C(C)=C\1
InChIInChI=1S/C17H25BO3/c1-12-11-14(13(2)19)9-7-8-10-15(12)18-20-16(3,4)17(5,6)21-18/h9-11H,7-8H2,1-6H3/b12-11-,14-9+,15-10+
InChIKeyCVEIAPUDZMCBNF-SSFISQQDSA-N
MW288.20 g/mol
LogP3.80
Rot. Bonds2

About 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone

1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone (PubChem CID 171555444) has the molecular formula C17H25BO3 and a molecular weight of 288.20 g/mol. Its IUPAC name is 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone
PubChem CID171555444
Molecular FormulaC17H25BO3
Molecular Weight288.20 g/mol
Exact Mass288.19
IUPAC Name1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone
SMILESCC(=O)C1=C/CC/C=C(B2OC(C)(C)C(C)(C)O2)/C(C)=C\1
InChIInChI=1S/C17H25BO3/c1-12-11-14(13(2)19)9-7-8-10-15(12)18-20-16(3,4)17(5,6)21-18/h9-11H,7-8H2,1-6H3/b12-11-,14-9+,15-10+
InChIKeyCVEIAPUDZMCBNF-SSFISQQDSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 152792101
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
CID 125180268
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 53398602
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate
CID 66520220
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 123641384
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 56973210
4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
CID 11482352

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone?
The IUPAC name of 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone (CID 171555444) is 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone.
What is the SMILES notation for 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone?
The canonical SMILES for 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone is CC(=O)C1=C/CC/C=C(B2OC(C)(C)C(C)(C)O2)/C(C)=C\1.
What is the InChIKey of 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone?
The InChIKey is CVEIAPUDZMCBNF-SSFISQQDSA-N. The full InChI is InChI=1S/C17H25BO3/c1-12-11-14(13(2)19)9-7-8-10-15(12)18-20-16(3,4)17(5,6)21-18/h9-11H,7-8H2,1-6H3/b12-11-,14-9+,15-10+.
What are the key properties of 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone?
1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone has a molecular weight of 288.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,5Z,7Z)-7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloocta-1,5,7-trien-1-yl]ethanone is sourced from PubChem (CID 171555444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).