(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate

C16H26O2Si — CID 135028459

IUPAC(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate
SMILESCC1=CC(OC(=O)C(C)CC#C[Si](C)(C)C)CCC1
InChIInChI=1S/C16H26O2Si/c1-13-8-6-10-15(12-13)18-16(17)14(2)9-7-11-19(3,4)5/h12,14-15H,6,8-10H2,1-5H3
InChIKeyTYRWJGAFOMRCNP-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.94
Rot. Bonds3

About (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate

(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate (PubChem CID 135028459) has the molecular formula C16H26O2Si and a molecular weight of 278.47 g/mol. Its IUPAC name is (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Name(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate
PubChem CID135028459
Molecular FormulaC16H26O2Si
Molecular Weight278.47 g/mol
Exact Mass278.17
IUPAC Name(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate
SMILESCC1=CC(OC(=O)C(C)CC#C[Si](C)(C)C)CCC1
InChIInChI=1S/C16H26O2Si/c1-13-8-6-10-15(12-13)18-16(17)14(2)9-7-11-19(3,4)5/h12,14-15H,6,8-10H2,1-5H3
InChIKeyTYRWJGAFOMRCNP-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Methylcyclohex-2-en-1-yl) 2-methylbutanoate
CID 184628
[(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
CID 49836105
(9Z,11S,12R)-11-methyl-12-[(E,4S,5R)-4-methyl-5-triethylsilyloxyhex-2-en-2-yl]-1-oxacyclododec-9-en-7-yn-2-one
CID 49836212
[(1R)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate
CID 135019289
[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate
CID 135040221
[[Tert-butyl(dimethyl)silyl]-(cyclohexen-1-yl)methyl] propanoate
CID 14309684
[(1R)-3-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl] acetate
CID 142743686
[(1S)-3-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl] acetate
CID 148868502
3-((Trimethylsilyl)ethynyl)cyclopent-2-en-1-yl acetate
CID 173851296
[(1R)-3-[2-tri(propan-2-yl)silylethynyl]cyclopent-2-en-1-yl] acetate
CID 11278198
2-heptyl-3-(2-trimethylsilylethynyl)-2H-furan-5-one
CID 15864903
[(2R,3S,4E,6R,7S,8E)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
CID 102494500

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate?
The IUPAC name of (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate (CID 135028459) is (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate is CC1=CC(OC(=O)C(C)CC#C[Si](C)(C)C)CCC1.
What is the InChIKey of (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate?
The InChIKey is TYRWJGAFOMRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2Si/c1-13-8-6-10-15(12-13)18-16(17)14(2)9-7-11-19(3,4)5/h12,14-15H,6,8-10H2,1-5H3.
What are the key properties of (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate?
(3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate has a molecular weight of 278.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-2-en-1-yl) 2-methyl-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 135028459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).