methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate

C28H35IO4 — CID 162132974

IUPACmethyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(I)c(CC2CCC2)cc1C.COC(=O)c1ccc(CC2CCC2)cc1C
InChIInChI=1S/C14H17IO2.C14H18O2/c1-9-6-11(7-10-4-3-5-10)13(15)8-12(9)14(16)17-2;1-10-8-12(9-11-4-3-5-11)6-7-13(10)14(15)16-2/h6,8,10H,3-5,7H2,1-2H3;6-8,11H,3-5,9H2,1-2H3
InChIKeyZIXFRSZJXNNACF-UHFFFAOYSA-N
MW562.49 g/mol
LogP6.85
Rot. Bonds6

About methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate

methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate (PubChem CID 162132974) has the molecular formula C28H35IO4 and a molecular weight of 562.49 g/mol. Its IUPAC name is methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate
PubChem CID162132974
Molecular FormulaC28H35IO4
Molecular Weight562.49 g/mol
Exact Mass562.16
IUPAC Namemethyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(I)c(CC2CCC2)cc1C.COC(=O)c1ccc(CC2CCC2)cc1C
InChIInChI=1S/C14H17IO2.C14H18O2/c1-9-6-11(7-10-4-3-5-10)13(15)8-12(9)14(16)17-2;1-10-8-12(9-11-4-3-5-11)6-7-13(10)14(15)16-2/h6,8,10H,3-5,7H2,1-2H3;6-8,11H,3-5,9H2,1-2H3
InChIKeyZIXFRSZJXNNACF-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate (CID 162132974) is methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate is COC(=O)c1cc(I)c(CC2CCC2)cc1C.COC(=O)c1ccc(CC2CCC2)cc1C.
What is the InChIKey of methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate?
The InChIKey is ZIXFRSZJXNNACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO2.C14H18O2/c1-9-6-11(7-10-4-3-5-10)13(15)8-12(9)14(16)17-2;1-10-8-12(9-11-4-3-5-11)6-7-13(10)14(15)16-2/h6,8,10H,3-5,7H2,1-2H3;6-8,11H,3-5,9H2,1-2H3.
What are the key properties of methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate?
methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate has a molecular weight of 562.49 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclobutylmethyl)-5-iodo-2-methylbenzoate;methyl 4-(cyclobutylmethyl)-2-methylbenzoate is sourced from PubChem (CID 162132974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).