(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

C16H18O2 — CID 24745711

IUPAC(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)[C@@H]1C=CC(c2ccccc2)=C[C@H]1C(=O)O
InChIInChI=1S/C16H18O2/c1-11(2)14-9-8-13(10-15(14)16(17)18)12-6-4-3-5-7-12/h3-11,14-15H,1-2H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyXXFRPTZRMKOZPW-LSDHHAIUSA-N
MW242.32 g/mol
LogP3.61
Rot. Bonds3

About (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 24745711) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID24745711
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)[C@@H]1C=CC(c2ccccc2)=C[C@H]1C(=O)O
InChIInChI=1S/C16H18O2/c1-11(2)14-9-8-13(10-15(14)16(17)18)12-6-4-3-5-7-12/h3-11,14-15H,1-2H3,(H,17,18)/t14-,15+/m0/s1
InChIKeyXXFRPTZRMKOZPW-LSDHHAIUSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 24745711) is (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is CC(C)[C@@H]1C=CC(c2ccccc2)=C[C@H]1C(=O)O.
What is the InChIKey of (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XXFRPTZRMKOZPW-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H18O2/c1-11(2)14-9-8-13(10-15(14)16(17)18)12-6-4-3-5-7-12/h3-11,14-15H,1-2H3,(H,17,18)/t14-,15+/m0/s1.
What are the key properties of (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 24745711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).