6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

C19H36O3Si — CID 57333610

IUPAC6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C19H36O3Si/c1-14(2)18(22-23(7,8)19(3,4)5)12-10-15-9-11-16(21-6)13-17(15)20/h13-15,18H,9-12H2,1-8H3
InChIKeyMKQSAXXHKVWVTM-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.32
Rot. Bonds7

About 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (PubChem CID 57333610) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
PubChem CID57333610
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C19H36O3Si/c1-14(2)18(22-23(7,8)19(3,4)5)12-10-15-9-11-16(21-6)13-17(15)20/h13-15,18H,9-12H2,1-8H3
InChIKeyMKQSAXXHKVWVTM-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (CID 57333610) is 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C(CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC1.
What is the InChIKey of 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The InChIKey is MKQSAXXHKVWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-14(2)18(22-23(7,8)19(3,4)5)12-10-15-9-11-16(21-6)13-17(15)20/h13-15,18H,9-12H2,1-8H3.
What are the key properties of 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one has a molecular weight of 340.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 57333610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).