benzyl (E)-2,2,3-trimethylhex-4-enoate

C16H22O2 — CID 22173643

IUPACbenzyl (E)-2,2,3-trimethylhex-4-enoate
SMILESC/C=C/C(C)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-5-9-13(2)16(3,4)15(17)18-12-14-10-7-6-8-11-14/h5-11,13H,12H2,1-4H3/b9-5+
InChIKeyUOTVAYKWUSMHGD-WEVVVXLNSA-N
MW246.35 g/mol
LogP3.97
Rot. Bonds5

About benzyl (E)-2,2,3-trimethylhex-4-enoate

benzyl (E)-2,2,3-trimethylhex-4-enoate (PubChem CID 22173643) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is benzyl (E)-2,2,3-trimethylhex-4-enoate.

Molecular Properties

Compound Namebenzyl (E)-2,2,3-trimethylhex-4-enoate
PubChem CID22173643
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebenzyl (E)-2,2,3-trimethylhex-4-enoate
SMILESC/C=C/C(C)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-5-9-13(2)16(3,4)15(17)18-12-14-10-7-6-8-11-14/h5-11,13H,12H2,1-4H3/b9-5+
InChIKeyUOTVAYKWUSMHGD-WEVVVXLNSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
CID 144848069
benzyl 3,3,4-trimethylpentanoate
CID 162413973
dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
CID 70444887
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490550
benzyl 2-amino-2-phenylpropanoate
CID 54322564

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2,2,3-trimethylhex-4-enoate?
The IUPAC name of benzyl (E)-2,2,3-trimethylhex-4-enoate (CID 22173643) is benzyl (E)-2,2,3-trimethylhex-4-enoate.
What is the SMILES notation for benzyl (E)-2,2,3-trimethylhex-4-enoate?
The canonical SMILES for benzyl (E)-2,2,3-trimethylhex-4-enoate is C/C=C/C(C)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-2,2,3-trimethylhex-4-enoate?
The InChIKey is UOTVAYKWUSMHGD-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-9-13(2)16(3,4)15(17)18-12-14-10-7-6-8-11-14/h5-11,13H,12H2,1-4H3/b9-5+.
What are the key properties of benzyl (E)-2,2,3-trimethylhex-4-enoate?
benzyl (E)-2,2,3-trimethylhex-4-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2,2,3-trimethylhex-4-enoate is sourced from PubChem (CID 22173643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).