(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate

C16H25IO3 — CID 129121521

IUPAC(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H25IO3/c1-3-14(2,17)13(18)20-10-15-5-11-4-12(6-15)8-16(19,7-11)9-15/h11-12,19H,3-10H2,1-2H3
InChIKeyYGRVHNUMMLPOBL-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.46
Rot. Bonds4

About (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate

(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate (PubChem CID 129121521) has the molecular formula C16H25IO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
PubChem CID129121521
Molecular FormulaC16H25IO3
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H25IO3/c1-3-14(2,17)13(18)20-10-15-5-11-4-12(6-15)8-16(19,7-11)9-15/h11-12,19H,3-10H2,1-2H3
InChIKeyYGRVHNUMMLPOBL-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.46
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

Methyl 3-hydroxyadamantane-1-carboxylate
CID 144304
Succinic acid, mono(1-(1-adamantyl)propyl) ester
CID 64170
Succinic acid, mono(1-(1-adamantyl)ethyl) ester
CID 64178
3-Methoxyadamantane-1-carboxylic acid
CID 21201167
2-(3-Hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
(3-Hydroxy-1-adamantyl)methyl 2-fluoropropanoate
CID 58225914
(3-Hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate
CID 58225979
(3-Hydroxy-1-adamantyl)methyl 2,3,3,3-tetrafluoro-2-methylpropanoate
CID 58341593
3-(3-Hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate
CID 58372405
[3-Hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate
CID 58391753
(3-Hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
[3-(Hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59229040

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate (CID 129121521) is (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate?
The InChIKey is YGRVHNUMMLPOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO3/c1-3-14(2,17)13(18)20-10-15-5-11-4-12(6-15)8-16(19,7-11)9-15/h11-12,19H,3-10H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate?
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate has a molecular weight of 392.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129121521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).