methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate

C17H22O2 — CID 54553622

IUPACmethyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC[C@H]1C=CCCc1ccccc1
InChIInChI=1S/C17H22O2/c1-19-17(18)16-13-7-12-15(16)11-6-5-10-14-8-3-2-4-9-14/h2-4,6,8-9,11,15-16H,5,7,10,12-13H2,1H3/t15-,16?/m1/s1
InChIKeyZLPZNXWMQBHDHH-AAFJCEBUSA-N
MW258.36 g/mol
LogP3.76
Rot. Bonds5

About methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate

methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate (PubChem CID 54553622) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate
PubChem CID54553622
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namemethyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC[C@H]1C=CCCc1ccccc1
InChIInChI=1S/C17H22O2/c1-19-17(18)16-13-7-12-15(16)11-6-5-10-14-8-3-2-4-9-14/h2-4,6,8-9,11,15-16H,5,7,10,12-13H2,1H3/t15-,16?/m1/s1
InChIKeyZLPZNXWMQBHDHH-AAFJCEBUSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
[(E)-4-cyclopropylbut-3-enyl]benzene
CID 169432340
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 129035880
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
methyl 2-[benzyl(methyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342230
methyl 8-phenyloct-5-enoate
CID 54063432
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
1-methoxy-7-[2-(5-phenylpent-1-enyl)cyclopentyl]hept-5-en-1-ol
CID 123550765

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate (CID 54553622) is methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate is COC(=O)C1CCC[C@H]1C=CCCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate?
The InChIKey is ZLPZNXWMQBHDHH-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H22O2/c1-19-17(18)16-13-7-12-15(16)11-6-5-10-14-8-3-2-4-9-14/h2-4,6,8-9,11,15-16H,5,7,10,12-13H2,1H3/t15-,16?/m1/s1.
What are the key properties of methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate?
methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-phenylbut-1-enyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 54553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).