methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate

C17H22O2Se — CID 139265845

IUPACmethyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
SMILESCOC(=O)C(CC[Se]c1ccccc1)[C@@H]1C=CCCC1
InChIInChI=1S/C17H22O2Se/c1-19-17(18)16(14-8-4-2-5-9-14)12-13-20-15-10-6-3-7-11-15/h3-4,6-8,10-11,14,16H,2,5,9,12-13H2,1H3/t14-,16?/m1/s1
InChIKeyMWOODDNDJYCSRZ-IURRXHLWSA-N
MW337.32 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate

methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate (PubChem CID 139265845) has the molecular formula C17H22O2Se and a molecular weight of 337.32 g/mol. Its IUPAC name is methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
PubChem CID139265845
Molecular FormulaC17H22O2Se
Molecular Weight337.32 g/mol
Exact Mass338.08
IUPAC Namemethyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
SMILESCOC(=O)C(CC[Se]c1ccccc1)[C@@H]1C=CCCC1
InChIInChI=1S/C17H22O2Se/c1-19-17(18)16(14-8-4-2-5-9-14)12-13-20-15-10-6-3-7-11-15/h3-4,6-8,10-11,14,16H,2,5,9,12-13H2,1H3/t14-,16?/m1/s1
InChIKeyMWOODDNDJYCSRZ-IURRXHLWSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-cyclohex-2-en-1-ylbutanedioate
CID 121012501
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
CID 102123553
methyl 2-cyclopent-2-en-1-yl-2-phenylacetate
CID 10775105
methyl 2-(cyclohex-2-en-1-ylamino)-2-phenylacetate
CID 115618836
3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
CID 88758449
cyclohex-2-en-1-ylmethyl phenylselanylformate
CID 14782893
tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 102575795
(1R)-1-[(1S)-cyclohex-2-en-1-yl]-3-phenylpropan-1-ol
CID 101047388
phenacyl cyclohex-2-ene-1-carboxylate
CID 2883093
(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143
cyclobutane;1-cyclohex-2-en-1-ylbutylbenzene
CID 145163043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate?
The IUPAC name of methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate (CID 139265845) is methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate.
What is the SMILES notation for methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate?
The canonical SMILES for methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate is COC(=O)C(CC[Se]c1ccccc1)[C@@H]1C=CCCC1.
What is the InChIKey of methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate?
The InChIKey is MWOODDNDJYCSRZ-IURRXHLWSA-N. The full InChI is InChI=1S/C17H22O2Se/c1-19-17(18)16(14-8-4-2-5-9-14)12-13-20-15-10-6-3-7-11-15/h3-4,6-8,10-11,14,16H,2,5,9,12-13H2,1H3/t14-,16?/m1/s1.
What are the key properties of methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate?
methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate has a molecular weight of 337.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate is sourced from PubChem (CID 139265845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).