1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene

C20H34O — CID 134850947

IUPAC1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene
SMILESCCCC[C@H](CC)C[C@H](OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H34O/c1-7-9-10-16(8-2)15-19(21-6)17-11-13-18(14-12-17)20(3,4)5/h11-14,16,19H,7-10,15H2,1-6H3/t16-,19-/m0/s1
InChIKeyCZASNFFDKIUIAO-LPHOPBHVSA-N
MW290.49 g/mol
LogP6.28
Rot. Bonds8

About 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene

1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene (PubChem CID 134850947) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene
PubChem CID134850947
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene
SMILESCCCC[C@H](CC)C[C@H](OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H34O/c1-7-9-10-16(8-2)15-19(21-6)17-11-13-18(14-12-17)20(3,4)5/h11-14,16,19H,7-10,15H2,1-6H3/t16-,19-/m0/s1
InChIKeyCZASNFFDKIUIAO-LPHOPBHVSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene (CID 134850947) is 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene is CCCC[C@H](CC)C[C@H](OC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene?
The InChIKey is CZASNFFDKIUIAO-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H34O/c1-7-9-10-16(8-2)15-19(21-6)17-11-13-18(14-12-17)20(3,4)5/h11-14,16,19H,7-10,15H2,1-6H3/t16-,19-/m0/s1.
What are the key properties of 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene?
1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene has a molecular weight of 290.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(1S,3S)-3-ethyl-1-methoxyheptyl]benzene is sourced from PubChem (CID 134850947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).