(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate

C13H24O3Si — CID 10611120

IUPAC(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate
SMILESCC(=O)OCCC(C)(O)CCC#C[Si](C)(C)C
InChIInChI=1S/C13H24O3Si/c1-12(14)16-10-9-13(2,15)8-6-7-11-17(3,4)5/h15H,6,8-10H2,1-5H3
InChIKeyKOMFYDVVSVRKDC-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.35
Rot. Bonds5

About (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate

(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate (PubChem CID 10611120) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate
PubChem CID10611120
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate
SMILESCC(=O)OCCC(C)(O)CCC#C[Si](C)(C)C
InChIInChI=1S/C13H24O3Si/c1-12(14)16-10-9-13(2,15)8-6-7-11-17(3,4)5/h15H,6,8-10H2,1-5H3
InChIKeyKOMFYDVVSVRKDC-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trichloropropyl acetate
CID 14970937
(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
(2-methylidene-5-trimethylsilylpent-4-ynyl) acetate
CID 125486342
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
1-chloro-6-trimethylsilylhex-5-yn-2-one
CID 86086771
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
11-tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
hex-3-ynyl acetate
CID 11622344
5-acetyloxypent-3-ynyl acetate
CID 58361952
4-trimethylsilylbut-3-ynyl benzoate
CID 15214161

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate?
The IUPAC name of (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate (CID 10611120) is (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate.
What is the SMILES notation for (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate?
The canonical SMILES for (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate is CC(=O)OCCC(C)(O)CCC#C[Si](C)(C)C.
What is the InChIKey of (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate?
The InChIKey is KOMFYDVVSVRKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-12(14)16-10-9-13(2,15)8-6-7-11-17(3,4)5/h15H,6,8-10H2,1-5H3.
What are the key properties of (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate?
(3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate has a molecular weight of 256.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methyl-7-trimethylsilylhept-6-ynyl) acetate is sourced from PubChem (CID 10611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).