(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate

C14H21IO4 — CID 146965924

IUPAC(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC(C)(O)CC3(C1)CC3(O)C2
InChIInChI=1S/C14H21IO4/c1-3-9(15)10(16)19-13-5-11(2,17)4-12(6-13)7-14(12,18)8-13/h9,17-18H,3-8H2,1-2H3
InChIKeyALMOVSCNXWRWOB-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.94
Rot. Bonds3

About (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate

(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate (PubChem CID 146965924) has the molecular formula C14H21IO4 and a molecular weight of 380.22 g/mol. Its IUPAC name is (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate.

Molecular Properties

Compound Name(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate
PubChem CID146965924
Molecular FormulaC14H21IO4
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Name(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC(C)(O)CC3(C1)CC3(O)C2
InChIInChI=1S/C14H21IO4/c1-3-9(15)10(16)19-13-5-11(2,17)4-12(6-13)7-14(12,18)8-13/h9,17-18H,3-8H2,1-2H3
InChIKeyALMOVSCNXWRWOB-UHFFFAOYSA-N
XLogP1.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
CID 130411685
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
CID 129121555
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
cyclohexylmethyl 2-iodobutanoate
CID 137452878
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352
(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
CID 129121739
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
CID 155096358

Frequently Asked Questions

What is the IUPAC name of (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate?
The IUPAC name of (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate (CID 146965924) is (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate.
What is the SMILES notation for (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate?
The canonical SMILES for (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate is CCC(I)C(=O)OC12CC(C)(O)CC3(C1)CC3(O)C2.
What is the InChIKey of (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate?
The InChIKey is ALMOVSCNXWRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO4/c1-3-9(15)10(16)19-13-5-11(2,17)4-12(6-13)7-14(12,18)8-13/h9,17-18H,3-8H2,1-2H3.
What are the key properties of (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate?
(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate has a molecular weight of 380.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate is sourced from PubChem (CID 146965924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).