2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate

C26H37IO8 — CID 159584803

IUPAC2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
SMILESCCC(C)I.CCC(C)Oc1ccc(C(=O)OC)cc1OC.COC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H18O4.C9H10O4.C4H9I/c1-5-9(2)17-11-7-6-10(13(14)16-4)8-12(11)15-3;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3-4(2)5/h6-9H,5H2,1-4H3;3-5,10H,1-2H3;4H,3H2,1-2H3
InChIKeyMJMBGNNTLVZISN-UHFFFAOYSA-N
MW604.48 g/mol
LogP6.07
Rot. Bonds8

About 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate

2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 159584803) has the molecular formula C26H37IO8 and a molecular weight of 604.48 g/mol. Its IUPAC name is 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
PubChem CID159584803
Molecular FormulaC26H37IO8
Molecular Weight604.48 g/mol
Exact Mass604.15
IUPAC Name2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
SMILESCCC(C)I.CCC(C)Oc1ccc(C(=O)OC)cc1OC.COC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H18O4.C9H10O4.C4H9I/c1-5-9(2)17-11-7-6-10(13(14)16-4)8-12(11)15-3;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3-4(2)5/h6-9H,5H2,1-4H3;3-5,10H,1-2H3;4H,3H2,1-2H3
InChIKeyMJMBGNNTLVZISN-UHFFFAOYSA-N
XLogP6.07
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(1S)-1-(4-butan-2-yloxy-3-methoxyphenyl)ethanol
CID 63364627
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
4-butan-2-yloxy-3-ethoxybenzamide
CID 6457722
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide
CID 159247020

Frequently Asked Questions

What is the IUPAC name of 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate (CID 159584803) is 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate is CCC(C)I.CCC(C)Oc1ccc(C(=O)OC)cc1OC.COC(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is MJMBGNNTLVZISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.C9H10O4.C4H9I/c1-5-9(2)17-11-7-6-10(13(14)16-4)8-12(11)15-3;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3-4(2)5/h6-9H,5H2,1-4H3;3-5,10H,1-2H3;4H,3H2,1-2H3.
What are the key properties of 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate?
2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 604.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 159584803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).