methyl 3-benzyl-5-methyl-4-methylidenehexanoate

C16H22O2 — CID 157247703

IUPACmethyl 3-benzyl-5-methyl-4-methylidenehexanoate
SMILESC=C(C(C)C)C(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-12(2)13(3)15(11-16(17)18-4)10-14-8-6-5-7-9-14/h5-9,12,15H,3,10-11H2,1-2,4H3
InChIKeyHJUOXRQHZLZUPR-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-benzyl-5-methyl-4-methylidenehexanoate

methyl 3-benzyl-5-methyl-4-methylidenehexanoate (PubChem CID 157247703) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 3-benzyl-5-methyl-4-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-methyl-4-methylidenehexanoate
PubChem CID157247703
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 3-benzyl-5-methyl-4-methylidenehexanoate
SMILESC=C(C(C)C)C(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-12(2)13(3)15(11-16(17)18-4)10-14-8-6-5-7-9-14/h5-9,12,15H,3,10-11H2,1-2,4H3
InChIKeyHJUOXRQHZLZUPR-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.62
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

methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
CID 158232820
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl 3-(benzylamino)butanoate
CID 13416927
diethyl (2S)-2-benzylbutanedioate
CID 24748926
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-methyl-4-methylidenehexanoate?
The IUPAC name of methyl 3-benzyl-5-methyl-4-methylidenehexanoate (CID 157247703) is methyl 3-benzyl-5-methyl-4-methylidenehexanoate.
What is the SMILES notation for methyl 3-benzyl-5-methyl-4-methylidenehexanoate?
The canonical SMILES for methyl 3-benzyl-5-methyl-4-methylidenehexanoate is C=C(C(C)C)C(CC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 3-benzyl-5-methyl-4-methylidenehexanoate?
The InChIKey is HJUOXRQHZLZUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(2)13(3)15(11-16(17)18-4)10-14-8-6-5-7-9-14/h5-9,12,15H,3,10-11H2,1-2,4H3.
What are the key properties of methyl 3-benzyl-5-methyl-4-methylidenehexanoate?
methyl 3-benzyl-5-methyl-4-methylidenehexanoate has a molecular weight of 246.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-methyl-4-methylidenehexanoate is sourced from PubChem (CID 157247703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).