(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate

C14H19IO2 — CID 66596120

IUPAC(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(I)CC2CC1C1CCCC21
InChIInChI=1S/C14H19IO2/c1-8(2)13(16)17-14(15)7-9-6-12(14)11-5-3-4-10(9)11/h9-12H,1,3-7H2,2H3
InChIKeyGKELWTCIFHRGHN-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.69
Rot. Bonds2

About (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate

(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (PubChem CID 66596120) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
PubChem CID66596120
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(I)CC2CC1C1CCCC21
InChIInChI=1S/C14H19IO2/c1-8(2)13(16)17-14(15)7-9-6-12(14)11-5-3-4-10(9)11/h9-12H,1,3-7H2,2H3
InChIKeyGKELWTCIFHRGHN-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 58995539
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
CID 21045004
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757986
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
8-methoxy-8-methyltricyclo[5.2.1.02,6]decane;2-methylprop-2-enal
CID 145027666
(4-methyl-4-tricyclo[6.2.1.02,7]undecanyl) 2-methylprop-2-enoate
CID 22898232
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
(1R,2S,6R,7S,8S)-8-methyltricyclo[5.2.1.02,6]decan-8-ol
CID 124836591
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(1R,2R,6S,7R,8S)-8-aminotricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 98107604
(4-cyano-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22898229

Frequently Asked Questions

What is the IUPAC name of (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The IUPAC name of (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (CID 66596120) is (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The canonical SMILES for (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(I)CC2CC1C1CCCC21.
What is the InChIKey of (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The InChIKey is GKELWTCIFHRGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2/c1-8(2)13(16)17-14(15)7-9-6-12(14)11-5-3-4-10(9)11/h9-12H,1,3-7H2,2H3.
What are the key properties of (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate has a molecular weight of 346.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 66596120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).