4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane

C28H37IO6 — CID 158147651

IUPAC4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
SMILESC.C.COC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(I)cc1C(=O)O
InChIInChI=1S/C14H16O4.C12H13IO2.2CH4/c1-8-6-11(9-4-3-5-9)12(14(17)18-2)7-10(8)13(15)16;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3,(H,15,16);5-6,8H,2-4H2,1H3,(H,14,15);2*1H4
InChIKeyFUSCNLXCOYFUII-UHFFFAOYSA-N
MW596.50 g/mol
LogP7.58
Rot. Bonds5

About 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane

4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane (PubChem CID 158147651) has the molecular formula C28H37IO6 and a molecular weight of 596.50 g/mol. Its IUPAC name is 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane.

Molecular Properties

Compound Name4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
PubChem CID158147651
Molecular FormulaC28H37IO6
Molecular Weight596.50 g/mol
Exact Mass596.16
IUPAC Name4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
SMILESC.C.COC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(I)cc1C(=O)O
InChIInChI=1S/C14H16O4.C12H13IO2.2CH4/c1-8-6-11(9-4-3-5-9)12(14(17)18-2)7-10(8)13(15)16;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3,(H,15,16);5-6,8H,2-4H2,1H3,(H,14,15);2*1H4
InChIKeyFUSCNLXCOYFUII-UHFFFAOYSA-N
XLogP7.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
CID 123534129
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
CID 126514802
5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
CID 158921355
methyl 2-cyclobutyl-3-iodobenzoate
CID 175864444
5-chlorosulfonyl-4-cyclobutyl-2-methylbenzoic acid
CID 10708533
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
methyl 3-iodo-4-piperidin-3-ylbenzoate
CID 44828968

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane?
The IUPAC name of 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane (CID 158147651) is 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane.
What is the SMILES notation for 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane?
The canonical SMILES for 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane is C.C.COC(=O)c1cc(C(=O)O)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(I)cc1C(=O)O.
What is the InChIKey of 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane?
The InChIKey is FUSCNLXCOYFUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.C12H13IO2.2CH4/c1-8-6-11(9-4-3-5-9)12(14(17)18-2)7-10(8)13(15)16;1-7-5-10(8-3-2-4-8)11(13)6-9(7)12(14)15;;/h6-7,9H,3-5H2,1-2H3,(H,15,16);5-6,8H,2-4H2,1H3,(H,14,15);2*1H4.
What are the key properties of 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane?
4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane has a molecular weight of 596.50 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane is sourced from PubChem (CID 158147651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).