1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone

C12H19IO2 — CID 135036735

IUPAC1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone
SMILESC=C[C@H]1CCC([C@@H](O)CI)[C@]1(C)C(C)=O
InChIInChI=1S/C12H19IO2/c1-4-9-5-6-10(11(15)7-13)12(9,3)8(2)14/h4,9-11,15H,1,5-7H2,2-3H3/t9-,10?,11-,12+/m0/s1
InChIKeySRBSESCBBDNMGR-YEJSDXFRSA-N
MW322.19 g/mol
LogP2.59
Rot. Bonds4

About 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone

1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone (PubChem CID 135036735) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone
PubChem CID135036735
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone
SMILESC=C[C@H]1CCC([C@@H](O)CI)[C@]1(C)C(C)=O
InChIInChI=1S/C12H19IO2/c1-4-9-5-6-10(11(15)7-13)12(9,3)8(2)14/h4,9-11,15H,1,5-7H2,2-3H3/t9-,10?,11-,12+/m0/s1
InChIKeySRBSESCBBDNMGR-YEJSDXFRSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

cis-(2R,3R)-2-[(1S)-1-hydroxy-2,2-dimethylpent-4-enyl]-3-prop-1-en-2-ylcyclopentan-1-one
CID 53466025
2-(1-Hydroxy-2,2-dimethylpent-4-enyl)-3-methylcyclopentan-1-one
CID 10488674
(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
CID 11708216
(2R)-2-[(2S)-4-hydroxybutan-2-yl]-4,4-dimethyl-2-prop-2-enylcyclopentan-1-one
CID 134860842
Saksroomawsnqn-jfgnbeqysa-
CID 21729799
(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one
CID 58661612
actinium;(2S)-2-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one
CID 59090545
cis-(2R,3S)-2-(5-ethyl-6-methylideneoctyl)-3-(3-hydroxydecyl)-2-methylcyclopentan-1-one
CID 68135159
4-Hydroxy-1-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)butan-1-one
CID 68243851
(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one
CID 89361184
2,2-bis(hydroxymethyl)-5-[(E)-3-iodoprop-2-enyl]cyclopentan-1-one
CID 117713278
2-(2-Hydroxyethyl)-3,3-dimethyl-2-prop-2-enylcyclopentan-1-one
CID 139984004

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone (CID 135036735) is 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone is C=C[C@H]1CCC([C@@H](O)CI)[C@]1(C)C(C)=O.
What is the InChIKey of 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone?
The InChIKey is SRBSESCBBDNMGR-YEJSDXFRSA-N. The full InChI is InChI=1S/C12H19IO2/c1-4-9-5-6-10(11(15)7-13)12(9,3)8(2)14/h4,9-11,15H,1,5-7H2,2-3H3/t9-,10?,11-,12+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone?
1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone has a molecular weight of 322.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone is sourced from PubChem (CID 135036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).