[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate

C17H20O2 — CID 70225108

IUPAC[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate
SMILESCC1=CC(C)/C(=C\OC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H20O2/c1-13-8-9-16(14(2)10-13)12-19-17(18)11-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11H2,1-2H3/b16-12-
InChIKeyZBNIVRHFOPMNRP-VBKFSLOCSA-N
MW256.34 g/mol
LogP4.03
Rot. Bonds3

About [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate

[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate (PubChem CID 70225108) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate.

Molecular Properties

Compound Name[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate
PubChem CID70225108
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate
SMILESCC1=CC(C)/C(=C\OC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H20O2/c1-13-8-9-16(14(2)10-13)12-19-17(18)11-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11H2,1-2H3/b16-12-
InChIKeyZBNIVRHFOPMNRP-VBKFSLOCSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 3-phenylpropanoate
CID 70226149
benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
CID 175023077
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
CID 172801156
CID 172801156
cyclopropyl 2-phenylacetate
CID 135066962
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
(2-phenylacetyl) propanoate
CID 91029268
CID 66773581
CID 66773581
CID 174393592
CID 174393592
methylsilyl 2-phenylacetate
CID 148919799
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate?
The IUPAC name of [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate (CID 70225108) is [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate.
What is the SMILES notation for [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate?
The canonical SMILES for [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate is CC1=CC(C)/C(=C\OC(=O)Cc2ccccc2)CC1.
What is the InChIKey of [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate?
The InChIKey is ZBNIVRHFOPMNRP-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H20O2/c1-13-8-9-16(14(2)10-13)12-19-17(18)11-15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11H2,1-2H3/b16-12-.
What are the key properties of [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate?
[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate has a molecular weight of 256.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate is sourced from PubChem (CID 70225108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).