methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate

C18H28O2 — CID 71131717

IUPACmethyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-17(2,3)12-15(18(4,5)6)13-8-10-14(11-9-13)16(19)20-7/h8-11,15H,12H2,1-7H3
InChIKeyGPJAOKGCPCQDNP-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.04
Rot. Bonds3

About methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate

methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate (PubChem CID 71131717) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
PubChem CID71131717
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namemethyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-17(2,3)12-15(18(4,5)6)13-8-10-14(11-9-13)16(19)20-7/h8-11,15H,12H2,1-7H3
InChIKeyGPJAOKGCPCQDNP-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate
CID 123886025
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
CID 134080804
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
CID 67485418
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The IUPAC name of methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate (CID 71131717) is methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The canonical SMILES for methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate is COC(=O)c1ccc(C(CC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
The InChIKey is GPJAOKGCPCQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-17(2,3)12-15(18(4,5)6)13-8-10-14(11-9-13)16(19)20-7/h8-11,15H,12H2,1-7H3.
What are the key properties of methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate?
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate has a molecular weight of 276.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate is sourced from PubChem (CID 71131717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).