(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate

C17H25IO3 — CID 129168602

IUPAC(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C17H25IO3/c1-3-17(2,18)16(20)21-13-7-9-5-11(13)15-8-4-10(14(9)15)12(19)6-8/h8-15,19H,3-7H2,1-2H3
InChIKeyYORZFOONDRUUHX-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.17
Rot. Bonds3

About (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate

(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate (PubChem CID 129168602) has the molecular formula C17H25IO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
PubChem CID129168602
Molecular FormulaC17H25IO3
Molecular Weight404.29 g/mol
Exact Mass404.08
IUPAC Name(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C17H25IO3/c1-3-17(2,18)16(20)21-13-7-9-5-11(13)15-8-4-10(14(9)15)12(19)6-8/h8-15,19H,3-7H2,1-2H3
InChIKeyYORZFOONDRUUHX-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
CID 134565519
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
[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
(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
CID 130310997
[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
CID 163524833
[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
CID 139357138
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
CID 123443798
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
8-tricyclo[5.2.1.02,6]decanyl 2-ethyl-2-methylbut-3-enoate
CID 144690452

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate?
The IUPAC name of (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate (CID 129168602) is (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate?
The InChIKey is YORZFOONDRUUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO3/c1-3-17(2,18)16(20)21-13-7-9-5-11(13)15-8-4-10(14(9)15)12(19)6-8/h8-15,19H,3-7H2,1-2H3.
What are the key properties of (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate?
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate has a molecular weight of 404.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).