[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone

C17H22O — CID 131860529

IUPAC[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
SMILESC[C@H]1[C@H](C(=O)c2ccccc2)[C@H]1C1CCCCC1
InChIInChI=1S/C17H22O/c1-12-15(13-8-4-2-5-9-13)16(12)17(18)14-10-6-3-7-11-14/h3,6-7,10-13,15-16H,2,4-5,8-9H2,1H3/t12-,15-,16+/m1/s1
InChIKeyKJTYOJNGCXTDIZ-WQVCFCJDSA-N
MW242.36 g/mol
LogP4.33
Rot. Bonds3

About [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone

[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone (PubChem CID 131860529) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
PubChem CID131860529
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
SMILESC[C@H]1[C@H](C(=O)c2ccccc2)[C@H]1C1CCCCC1
InChIInChI=1S/C17H22O/c1-12-15(13-8-4-2-5-9-13)16(12)17(18)14-10-6-3-7-11-14/h3,6-7,10-13,15-16H,2,4-5,8-9H2,1H3/t12-,15-,16+/m1/s1
InChIKeyKJTYOJNGCXTDIZ-WQVCFCJDSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone?
The IUPAC name of [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone (CID 131860529) is [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone?
The canonical SMILES for [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone is C[C@H]1[C@H](C(=O)c2ccccc2)[C@H]1C1CCCCC1.
What is the InChIKey of [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone?
The InChIKey is KJTYOJNGCXTDIZ-WQVCFCJDSA-N. The full InChI is InChI=1S/C17H22O/c1-12-15(13-8-4-2-5-9-13)16(12)17(18)14-10-6-3-7-11-14/h3,6-7,10-13,15-16H,2,4-5,8-9H2,1H3/t12-,15-,16+/m1/s1.
What are the key properties of [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone?
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone has a molecular weight of 242.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone is sourced from PubChem (CID 131860529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).