[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane

C19H30O — CID 126609950

IUPAC[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane
SMILESCC[C@H](C)Cc1cccc(OCC2CCCCCC2)c1
InChIInChI=1S/C19H30O/c1-3-16(2)13-18-11-8-12-19(14-18)20-15-17-9-6-4-5-7-10-17/h8,11-12,14,16-17H,3-7,9-10,13,15H2,1-2H3/t16-/m0/s1
InChIKeyMGYGDZFIPLFLQG-INIZCTEOSA-N
MW274.45 g/mol
LogP5.62
Rot. Bonds6

About [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane

[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane (PubChem CID 126609950) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane.

Molecular Properties

Compound Name[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane
PubChem CID126609950
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane
SMILESCC[C@H](C)Cc1cccc(OCC2CCCCCC2)c1
InChIInChI=1S/C19H30O/c1-3-16(2)13-18-11-8-12-19(14-18)20-15-17-9-6-4-5-7-10-17/h8,11-12,14,16-17H,3-7,9-10,13,15H2,1-2H3/t16-/m0/s1
InChIKeyMGYGDZFIPLFLQG-INIZCTEOSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-[3-[3-(cyclohexylmethoxy)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine
CID 18948834
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CID 58097643
(3-propoxyphenoxy)methylcyclooctane
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3-(cyclohexylmethoxy)-N-propan-2-ylaniline
CID 68752296
3-[3-(cyclopentylmethoxy)phenyl]-N-methylpropan-1-amine
CID 170001159
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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane?
The IUPAC name of [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane (CID 126609950) is [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane.
What is the SMILES notation for [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane?
The canonical SMILES for [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane is CC[C@H](C)Cc1cccc(OCC2CCCCCC2)c1.
What is the InChIKey of [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane?
The InChIKey is MGYGDZFIPLFLQG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30O/c1-3-16(2)13-18-11-8-12-19(14-18)20-15-17-9-6-4-5-7-10-17/h8,11-12,14,16-17H,3-7,9-10,13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane?
[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane has a molecular weight of 274.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane is sourced from PubChem (CID 126609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).