benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane

C20H32O2 — CID 144848069

IUPACbenzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
SMILESC/C=C(\C)CC(C)(C(=O)OCc1ccccc1)C(C)C.CC
InChIInChI=1S/C18H26O2.C2H6/c1-6-15(4)12-18(5,14(2)3)17(19)20-13-16-10-8-7-9-11-16;1-2/h6-11,14H,12-13H2,1-5H3;1-2H3/b15-6+;
InChIKeyNYEDBAJHVZLNTB-AWXXIEIHSA-N
MW304.47 g/mol
LogP5.77
Rot. Bonds6

About benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane

benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane (PubChem CID 144848069) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane.

Molecular Properties

Compound Namebenzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
PubChem CID144848069
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namebenzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
SMILESC/C=C(\C)CC(C)(C(=O)OCc1ccccc1)C(C)C.CC
InChIInChI=1S/C18H26O2.C2H6/c1-6-15(4)12-18(5,14(2)3)17(19)20-13-16-10-8-7-9-11-16;1-2/h6-11,14H,12-13H2,1-5H3;1-2H3/b15-6+;
InChIKeyNYEDBAJHVZLNTB-AWXXIEIHSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.77
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 (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490550
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 3,3-dimethylpent-4-enoate
CID 13236797

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane?
The IUPAC name of benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane (CID 144848069) is benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane.
What is the SMILES notation for benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane?
The canonical SMILES for benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane is C/C=C(\C)CC(C)(C(=O)OCc1ccccc1)C(C)C.CC.
What is the InChIKey of benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane?
The InChIKey is NYEDBAJHVZLNTB-AWXXIEIHSA-N. The full InChI is InChI=1S/C18H26O2.C2H6/c1-6-15(4)12-18(5,14(2)3)17(19)20-13-16-10-8-7-9-11-16;1-2/h6-11,14H,12-13H2,1-5H3;1-2H3/b15-6+;.
What are the key properties of benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane?
benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane has a molecular weight of 304.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane is sourced from PubChem (CID 144848069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).