(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane

C15H22O — CID 142216583

IUPAC(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane
SMILESCc1ccc(OC2CCC[C@H](C)CC2)cc1
InChIInChI=1S/C15H22O/c1-12-4-3-5-14(9-6-12)16-15-10-7-13(2)8-11-15/h7-8,10-12,14H,3-6,9H2,1-2H3/t12-,14?/m0/s1
InChIKeyMJUOCQNZWMVZEN-NBFOIZRFSA-N
MW218.34 g/mol
LogP4.34
Rot. Bonds2

About (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane

(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane (PubChem CID 142216583) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane.

Molecular Properties

Compound Name(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane
PubChem CID142216583
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane
SMILESCc1ccc(OC2CCC[C@H](C)CC2)cc1
InChIInChI=1S/C15H22O/c1-12-4-3-5-14(9-6-12)16-15-10-7-13(2)8-11-15/h7-8,10-12,14H,3-6,9H2,1-2H3/t12-,14?/m0/s1
InChIKeyMJUOCQNZWMVZEN-NBFOIZRFSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane?
The IUPAC name of (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane (CID 142216583) is (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane.
What is the SMILES notation for (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane?
The canonical SMILES for (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane is Cc1ccc(OC2CCC[C@H](C)CC2)cc1.
What is the InChIKey of (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane?
The InChIKey is MJUOCQNZWMVZEN-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H22O/c1-12-4-3-5-14(9-6-12)16-15-10-7-13(2)8-11-15/h7-8,10-12,14H,3-6,9H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane?
(1S)-1-methyl-4-(4-methylphenoxy)cycloheptane has a molecular weight of 218.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-4-(4-methylphenoxy)cycloheptane is sourced from PubChem (CID 142216583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).