[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate

C12H16ClNO2 — CID 101130115

IUPAC[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate
SMILESCC[C@H](/C=C/C=C/C#N)[C@@H](C)OC(=O)CCl
InChIInChI=1S/C12H16ClNO2/c1-3-11(7-5-4-6-8-14)10(2)16-12(15)9-13/h4-7,10-11H,3,9H2,1-2H3/b6-4+,7-5+/t10-,11-/m1/s1
InChIKeyZKONVQOILDWQRN-MOCDJNTMSA-N
MW241.72 g/mol
LogP2.82
Rot. Bonds6

About [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate

[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate (PubChem CID 101130115) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate
PubChem CID101130115
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate
SMILESCC[C@H](/C=C/C=C/C#N)[C@@H](C)OC(=O)CCl
InChIInChI=1S/C12H16ClNO2/c1-3-11(7-5-4-6-8-14)10(2)16-12(15)9-13/h4-7,10-11H,3,9H2,1-2H3/b6-4+,7-5+/t10-,11-/m1/s1
InChIKeyZKONVQOILDWQRN-MOCDJNTMSA-N
XLogP2.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate
CID 101130107
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate
CID 11426764
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
(2E,4E)-6,6-dimethoxyhexa-2,4-dienenitrile
CID 10582967
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
1-(2-ethoxyethoxy)ethyl 2-chloroacetate
CID 22156367
3-propanoyloxybutan-2-yl propanoate
CID 14494224
3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
CID 88779410
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate?
The IUPAC name of [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate (CID 101130115) is [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate is CC[C@H](/C=C/C=C/C#N)[C@@H](C)OC(=O)CCl.
What is the InChIKey of [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate?
The InChIKey is ZKONVQOILDWQRN-MOCDJNTMSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-11(7-5-4-6-8-14)10(2)16-12(15)9-13/h4-7,10-11H,3,9H2,1-2H3/b6-4+,7-5+/t10-,11-/m1/s1.
What are the key properties of [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate?
[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate has a molecular weight of 241.72 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate is sourced from PubChem (CID 101130115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).