[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate

C14H14NO3- — CID 86595371

IUPAC[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate
SMILESC/C(=C\c1cccc(C#N)c1)CCCOC(=O)[O-]
InChIInChI=1S/C14H15NO3/c1-11(4-3-7-18-14(16)17)8-12-5-2-6-13(9-12)10-15/h2,5-6,8-9H,3-4,7H2,1H3,(H,16,17)/p-1/b11-8+
InChIKeyUQLAWJDIAKFYHF-DHZHZOJOSA-M
MW244.27 g/mol
LogP2.10
Rot. Bonds5

About [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate

[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate (PubChem CID 86595371) has the molecular formula C14H14NO3- and a molecular weight of 244.27 g/mol. Its IUPAC name is [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate.

Molecular Properties

Compound Name[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate
PubChem CID86595371
Molecular FormulaC14H14NO3-
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate
SMILESC/C(=C\c1cccc(C#N)c1)CCCOC(=O)[O-]
InChIInChI=1S/C14H15NO3/c1-11(4-3-7-18-14(16)17)8-12-5-2-6-13(9-12)10-15/h2,5-6,8-9H,3-4,7H2,1H3,(H,16,17)/p-1/b11-8+
InChIKeyUQLAWJDIAKFYHF-DHZHZOJOSA-M
XLogP2.10
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.10
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

(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
CID 54182658
3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
CID 54540140
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60562596
3-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]benzonitrile
CID 20581779
3-but-1-enylbenzonitrile
CID 66844628
3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
CID 67851267

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate?
The IUPAC name of [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate (CID 86595371) is [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate.
What is the SMILES notation for [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate?
The canonical SMILES for [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate is C/C(=C\c1cccc(C#N)c1)CCCOC(=O)[O-].
What is the InChIKey of [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate?
The InChIKey is UQLAWJDIAKFYHF-DHZHZOJOSA-M. The full InChI is InChI=1S/C14H15NO3/c1-11(4-3-7-18-14(16)17)8-12-5-2-6-13(9-12)10-15/h2,5-6,8-9H,3-4,7H2,1H3,(H,16,17)/p-1/b11-8+.
What are the key properties of [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate?
[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate has a molecular weight of 244.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate is sourced from PubChem (CID 86595371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).