methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate

C19H23NO3 — CID 138465398

IUPACmethyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)CCC(=O)c1cccc(/C=C\CCCC#N)c1
InChIInChI=1S/C19H23NO3/c1-15(19(22)23-2)11-12-18(21)17-10-7-9-16(14-17)8-5-3-4-6-13-20/h5,7-10,14-15H,3-4,6,11-12H2,1-2H3/b8-5-/t15-/m0/s1
InChIKeyRYIWHCFROCUWIZ-KKTNHOPESA-N
MW313.40 g/mol
LogP4.17
Rot. Bonds9

About methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate

methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate (PubChem CID 138465398) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate
PubChem CID138465398
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)CCC(=O)c1cccc(/C=C\CCCC#N)c1
InChIInChI=1S/C19H23NO3/c1-15(19(22)23-2)11-12-18(21)17-10-7-9-16(14-17)8-5-3-4-6-13-20/h5,7-10,14-15H,3-4,6,11-12H2,1-2H3/b8-5-/t15-/m0/s1
InChIKeyRYIWHCFROCUWIZ-KKTNHOPESA-N
XLogP4.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid
CID 138465545
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
CID 57296524
3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169476108

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate (CID 138465398) is methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate is COC(=O)[C@@H](C)CCC(=O)c1cccc(/C=C\CCCC#N)c1.
What is the InChIKey of methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate?
The InChIKey is RYIWHCFROCUWIZ-KKTNHOPESA-N. The full InChI is InChI=1S/C19H23NO3/c1-15(19(22)23-2)11-12-18(21)17-10-7-9-16(14-17)8-5-3-4-6-13-20/h5,7-10,14-15H,3-4,6,11-12H2,1-2H3/b8-5-/t15-/m0/s1.
What are the key properties of methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate?
methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate has a molecular weight of 313.40 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate is sourced from PubChem (CID 138465398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).