[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate

C16H25IO3 — CID 163524833

IUPAC[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC23CC1CC(CO)C2C3
InChIInChI=1S/C16H25IO3/c1-3-15(2,17)14(19)20-13-4-5-16-7-10(13)6-11(9-18)12(16)8-16/h10-13,18H,3-9H2,1-2H3
InChIKeyDNWAXVWZFVLRRM-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.32
Rot. Bonds4

About [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate

[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate (PubChem CID 163524833) has the molecular formula C16H25IO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
PubChem CID163524833
Molecular FormulaC16H25IO3
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC23CC1CC(CO)C2C3
InChIInChI=1S/C16H25IO3/c1-3-15(2,17)14(19)20-13-4-5-16-7-10(13)6-11(9-18)12(16)8-16/h10-13,18H,3-9H2,1-2H3
InChIKeyDNWAXVWZFVLRRM-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
CID 139357138
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
CID 129168602
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
CID 70938272
(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
CID 130310997
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
CID 163432299
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
CID 138474334
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
CID 134565519
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate?
The IUPAC name of [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate (CID 163524833) is [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CCC23CC1CC(CO)C2C3.
What is the InChIKey of [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate?
The InChIKey is DNWAXVWZFVLRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO3/c1-3-15(2,17)14(19)20-13-4-5-16-7-10(13)6-11(9-18)12(16)8-16/h10-13,18H,3-9H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate?
[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate has a molecular weight of 392.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 163524833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).