[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate

C16H18O3 — CID 132549778

IUPAC[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
SMILESCC1=C(C)C[C@@](C=O)(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O3/c1-12-8-9-16(11-17,10-13(12)2)19-15(18)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3/t16-/m0/s1
InChIKeyDXYKFTKKNCATRM-INIZCTEOSA-N
MW258.32 g/mol
LogP3.30
Rot. Bonds3

About [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate

[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate (PubChem CID 132549778) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
PubChem CID132549778
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
SMILESCC1=C(C)C[C@@](C=O)(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O3/c1-12-8-9-16(11-17,10-13(12)2)19-15(18)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3/t16-/m0/s1
InChIKeyDXYKFTKKNCATRM-INIZCTEOSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate
CID 135054543
(1-methylcyclopropyl) benzoate
CID 14416714
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
[(1R)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl] benzoate
CID 167697090
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
(1-phenacylcyclopropyl) benzoate
CID 10660387
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate (CID 132549778) is [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate is CC1=C(C)C[C@@](C=O)(OC(=O)c2ccccc2)CC1.
What is the InChIKey of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate?
The InChIKey is DXYKFTKKNCATRM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18O3/c1-12-8-9-16(11-17,10-13(12)2)19-15(18)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3/t16-/m0/s1.
What are the key properties of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate?
[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate has a molecular weight of 258.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 132549778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).