methyl 4-benzyl-4,6,6-trimethylheptanoate

C18H28O2 — CID 134916317

IUPACmethyl 4-benzyl-4,6,6-trimethylheptanoate
SMILESCOC(=O)CCC(C)(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H28O2/c1-17(2,3)14-18(4,12-11-16(19)20-5)13-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3
InChIKeyNSXUTFRELVDWQQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-benzyl-4,6,6-trimethylheptanoate

methyl 4-benzyl-4,6,6-trimethylheptanoate (PubChem CID 134916317) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 4-benzyl-4,6,6-trimethylheptanoate.

Molecular Properties

Compound Namemethyl 4-benzyl-4,6,6-trimethylheptanoate
PubChem CID134916317
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namemethyl 4-benzyl-4,6,6-trimethylheptanoate
SMILESCOC(=O)CCC(C)(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H28O2/c1-17(2,3)14-18(4,12-11-16(19)20-5)13-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3
InChIKeyNSXUTFRELVDWQQ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
methyl 4,4-diphenyl-4-silyloxybutanoate
CID 175160957
1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
CID 101091968
phenyl 4,4-dimethylpentanoate
CID 58459416
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-4,6,6-trimethylheptanoate?
The IUPAC name of methyl 4-benzyl-4,6,6-trimethylheptanoate (CID 134916317) is methyl 4-benzyl-4,6,6-trimethylheptanoate.
What is the SMILES notation for methyl 4-benzyl-4,6,6-trimethylheptanoate?
The canonical SMILES for methyl 4-benzyl-4,6,6-trimethylheptanoate is COC(=O)CCC(C)(Cc1ccccc1)CC(C)(C)C.
What is the InChIKey of methyl 4-benzyl-4,6,6-trimethylheptanoate?
The InChIKey is NSXUTFRELVDWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-17(2,3)14-18(4,12-11-16(19)20-5)13-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3.
What are the key properties of methyl 4-benzyl-4,6,6-trimethylheptanoate?
methyl 4-benzyl-4,6,6-trimethylheptanoate has a molecular weight of 276.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-4,6,6-trimethylheptanoate is sourced from PubChem (CID 134916317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).