(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol

C15H22O — CID 102318997

IUPAC(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol
SMILESCCCC[C@@]1(C)C[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-10-15(2)11-13(15)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyGFZOVKVHFFJKDV-KFWWJZLASA-N
MW218.34 g/mol
LogP3.94
Rot. Bonds5

About (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol

(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol (PubChem CID 102318997) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol
PubChem CID102318997
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol
SMILESCCCC[C@@]1(C)C[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-10-15(2)11-13(15)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyGFZOVKVHFFJKDV-KFWWJZLASA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol?
The IUPAC name of (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol (CID 102318997) is (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol.
What is the SMILES notation for (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol?
The canonical SMILES for (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol is CCCC[C@@]1(C)C[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol?
The InChIKey is GFZOVKVHFFJKDV-KFWWJZLASA-N. The full InChI is InChI=1S/C15H22O/c1-3-4-10-15(2)11-13(15)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol?
(S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol has a molecular weight of 218.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2S)-2-butyl-2-methylcyclopropyl]-phenylmethanol is sourced from PubChem (CID 102318997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).