methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate

C15H18O2 — CID 58517085

IUPACmethyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(C)C(c2ccccc2)C1
InChIInChI=1S/C15H18O2/c1-11-8-9-13(15(16)17-2)10-14(11)12-6-4-3-5-7-12/h3-9,11,13-14H,10H2,1-2H3
InChIKeyVNBZQZXMGIWESZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds2

About methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate

methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 58517085) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
PubChem CID58517085
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namemethyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(C)C(c2ccccc2)C1
InChIInChI=1S/C15H18O2/c1-11-8-9-13(15(16)17-2)10-14(11)12-6-4-3-5-7-12/h3-9,11,13-14H,10H2,1-2H3
InChIKeyVNBZQZXMGIWESZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate (CID 58517085) is methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate is COC(=O)C1C=CC(C)C(c2ccccc2)C1.
What is the InChIKey of methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is VNBZQZXMGIWESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-11-8-9-13(15(16)17-2)10-14(11)12-6-4-3-5-7-12/h3-9,11,13-14H,10H2,1-2H3.
What are the key properties of methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate?
methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 58517085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).