[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate

C22H35IO3 — CID 11733449

IUPAC[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
SMILESC=CCCC(=O)C(I)(CC=C)CC[C@@H]1C(C)(C)CCC[C@@]1(C)OC(C)=O
InChIInChI=1S/C22H35IO3/c1-7-9-11-19(25)22(23,13-8-2)16-12-18-20(4,5)14-10-15-21(18,6)26-17(3)24/h7-8,18H,1-2,9-16H2,3-6H3/t18-,21-,22?/m1/s1
InChIKeyYYWWZRJKGDTVHO-QOCBGMSTSA-N
MW474.42 g/mol
LogP6.20
Rot. Bonds10

About [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate

[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate (PubChem CID 11733449) has the molecular formula C22H35IO3 and a molecular weight of 474.42 g/mol. Its IUPAC name is [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
PubChem CID11733449
Molecular FormulaC22H35IO3
Molecular Weight474.42 g/mol
Exact Mass474.16
IUPAC Name[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
SMILESC=CCCC(=O)C(I)(CC=C)CC[C@@H]1C(C)(C)CCC[C@@]1(C)OC(C)=O
InChIInChI=1S/C22H35IO3/c1-7-9-11-19(25)22(23,13-8-2)16-12-18-20(4,5)14-10-15-21(18,6)26-17(3)24/h7-8,18H,1-2,9-16H2,3-6H3/t18-,21-,22?/m1/s1
InChIKeyYYWWZRJKGDTVHO-QOCBGMSTSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
CID 73193179
(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
CID 100923257
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
1,1,3,3-tetramethyl-2-prop-2-enylcyclohexane
CID 173414387
[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336
2-(dimethylamino)-2-methylhept-6-en-3-one
CID 79047988
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
CID 102217379
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate (CID 11733449) is [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate is C=CCCC(=O)C(I)(CC=C)CC[C@@H]1C(C)(C)CCC[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate?
The InChIKey is YYWWZRJKGDTVHO-QOCBGMSTSA-N. The full InChI is InChI=1S/C22H35IO3/c1-7-9-11-19(25)22(23,13-8-2)16-12-18-20(4,5)14-10-15-21(18,6)26-17(3)24/h7-8,18H,1-2,9-16H2,3-6H3/t18-,21-,22?/m1/s1.
What are the key properties of [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate?
[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate has a molecular weight of 474.42 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate is sourced from PubChem (CID 11733449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).