methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate

C16H20O2 — CID 71108999

IUPACmethyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@H](C)CCC1
InChIInChI=1S/C16H20O2/c1-12-7-6-10-14(16(17)18-2)11-15(12)13-8-4-3-5-9-13/h3-5,8-9,11-12,15H,6-7,10H2,1-2H3/t12-,15+/m1/s1
InChIKeyLHMYVNDKOPSKDS-DOMZBBRYSA-N
MW244.33 g/mol
LogP3.69
Rot. Bonds2

About methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate

methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate (PubChem CID 71108999) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
PubChem CID71108999
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@H](C)CCC1
InChIInChI=1S/C16H20O2/c1-12-7-6-10-14(16(17)18-2)11-15(12)13-8-4-3-5-9-13/h3-5,8-9,11-12,15H,6-7,10H2,1-2H3/t12-,15+/m1/s1
InChIKeyLHMYVNDKOPSKDS-DOMZBBRYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate?
The IUPAC name of methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate (CID 71108999) is methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)[C@H](C)CCC1.
What is the InChIKey of methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate?
The InChIKey is LHMYVNDKOPSKDS-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-7-6-10-14(16(17)18-2)11-15(12)13-8-4-3-5-9-13/h3-5,8-9,11-12,15H,6-7,10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate?
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate is sourced from PubChem (CID 71108999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).