methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate

C23H32O2 — CID 158221564

IUPACmethyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32O2/c1-16(3-4-17-5-7-21(8-6-17)22(24)25-2)12-23-13-18-9-19(14-23)11-20(10-18)15-23/h5-8,16,18-20H,3-4,9-15H2,1-2H3
InChIKeyGDHOJZGVGPLEKS-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.65
Rot. Bonds6

About methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate

methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate (PubChem CID 158221564) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
PubChem CID158221564
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Namemethyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32O2/c1-16(3-4-17-5-7-21(8-6-17)22(24)25-2)12-23-13-18-9-19(14-23)11-20(10-18)15-23/h5-8,16,18-20H,3-4,9-15H2,1-2H3
InChIKeyGDHOJZGVGPLEKS-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
CID 148952862
methyl 4-[[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]methyl]benzoate
CID 43066055
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate (CID 158221564) is methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate is COC(=O)c1ccc(CCC(C)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate?
The InChIKey is GDHOJZGVGPLEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-16(3-4-17-5-7-21(8-6-17)22(24)25-2)12-23-13-18-9-19(14-23)11-20(10-18)15-23/h5-8,16,18-20H,3-4,9-15H2,1-2H3.
What are the key properties of methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate?
methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate has a molecular weight of 340.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate is sourced from PubChem (CID 158221564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).