2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate

C17H19IO3 — CID 134565439

IUPAC2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCCc1cccc2c(O)cccc12
InChIInChI=1S/C17H19IO3/c1-3-17(2,18)16(20)21-11-10-12-6-4-8-14-13(12)7-5-9-15(14)19/h4-9,19H,3,10-11H2,1-2H3
InChIKeyMMBXLPGIPLNKKL-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.23
Rot. Bonds5

About 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate

2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate (PubChem CID 134565439) has the molecular formula C17H19IO3 and a molecular weight of 398.24 g/mol. Its IUPAC name is 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
PubChem CID134565439
Molecular FormulaC17H19IO3
Molecular Weight398.24 g/mol
Exact Mass398.04
IUPAC Name2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCCc1cccc2c(O)cccc12
InChIInChI=1S/C17H19IO3/c1-3-17(2,18)16(20)21-11-10-12-6-4-8-14-13(12)7-5-9-15(14)19/h4-9,19H,3,10-11H2,1-2H3
InChIKeyMMBXLPGIPLNKKL-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl)methyl 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-dimethylbutanoate
CID 165005117
CID 147612123
CID 147612123
(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
CID 126723558
2-naphthalen-1-ylethyl acetate
CID 592920
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2-iodo-2-methylbutanoate
CID 134565417
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate
CID 135181570
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
ethane;naphthalene-1,5-diol;propane
CID 161367010

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate?
The IUPAC name of 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate (CID 134565439) is 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate?
The canonical SMILES for 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCCc1cccc2c(O)cccc12.
What is the InChIKey of 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate?
The InChIKey is MMBXLPGIPLNKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO3/c1-3-17(2,18)16(20)21-11-10-12-6-4-8-14-13(12)7-5-9-15(14)19/h4-9,19H,3,10-11H2,1-2H3.
What are the key properties of 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate?
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate has a molecular weight of 398.24 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).