[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene

C14H19ClO2 — CID 162202414

IUPAC[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene
SMILESC1=CCCC=C1.CC(=O)O[C@H]1C=C[C@@H](Cl)CC1
InChIInChI=1S/C8H11ClO2.C6H8/c1-6(10)11-8-4-2-7(9)3-5-8;1-2-4-6-5-3-1/h2,4,7-8H,3,5H2,1H3;1-4H,5-6H2/t7-,8+;/m1./s1
InChIKeyZRTLQSPOTOVZCT-WLYNEOFISA-N
MW254.76 g/mol
LogP3.77
Rot. Bonds1

About [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene

[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene (PubChem CID 162202414) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene.

Molecular Properties

Compound Name[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene
PubChem CID162202414
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene
SMILESC1=CCCC=C1.CC(=O)O[C@H]1C=C[C@@H](Cl)CC1
InChIInChI=1S/C8H11ClO2.C6H8/c1-6(10)11-8-4-2-7(9)3-5-8;1-2-4-6-5-3-1/h2,4,7-8H,3,5H2,1H3;1-4H,5-6H2/t7-,8+;/m1./s1
InChIKeyZRTLQSPOTOVZCT-WLYNEOFISA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
5-Chlorovaleric acid, oct-3-en-2-yl ester
CID 5353033
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636
methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate
CID 134849160
[(1S,4R)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 134980872
(4-Chloro-3-methylcyclohex-2-en-1-yl) acetate
CID 129993563
[(1R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 142254290
(1R,4S)-4-chlorocyclohex-2-en-1-ol;[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate
CID 157380706
[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 10632545

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene?
The IUPAC name of [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene (CID 162202414) is [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene.
What is the SMILES notation for [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene?
The canonical SMILES for [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene is C1=CCCC=C1.CC(=O)O[C@H]1C=C[C@@H](Cl)CC1.
What is the InChIKey of [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene?
The InChIKey is ZRTLQSPOTOVZCT-WLYNEOFISA-N. The full InChI is InChI=1S/C8H11ClO2.C6H8/c1-6(10)11-8-4-2-7(9)3-5-8;1-2-4-6-5-3-1/h2,4,7-8H,3,5H2,1H3;1-4H,5-6H2/t7-,8+;/m1./s1.
What are the key properties of [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene?
[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene has a molecular weight of 254.76 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene is sourced from PubChem (CID 162202414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).