1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane

C20H40O — CID 123148317

IUPAC1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane
SMILESCCC(C)C(C)(CC(C)(C)C)C(C)OC1(CC)CCCC1
InChIInChI=1S/C20H40O/c1-9-16(3)19(8,15-18(5,6)7)17(4)21-20(10-2)13-11-12-14-20/h16-17H,9-15H2,1-8H3
InChIKeySIFZXVORILPBOJ-UHFFFAOYSA-N
MW296.54 g/mol
LogP6.60
Rot. Bonds7

About 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane

1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane (PubChem CID 123148317) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane.

Molecular Properties

Compound Name1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane
PubChem CID123148317
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane
SMILESCCC(C)C(C)(CC(C)(C)C)C(C)OC1(CC)CCCC1
InChIInChI=1S/C20H40O/c1-9-16(3)19(8,15-18(5,6)7)17(4)21-20(10-2)13-11-12-14-20/h16-17H,9-15H2,1-8H3
InChIKeySIFZXVORILPBOJ-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane?
The IUPAC name of 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane (CID 123148317) is 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane.
What is the SMILES notation for 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane?
The canonical SMILES for 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane is CCC(C)C(C)(CC(C)(C)C)C(C)OC1(CC)CCCC1.
What is the InChIKey of 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane?
The InChIKey is SIFZXVORILPBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-9-16(3)19(8,15-18(5,6)7)17(4)21-20(10-2)13-11-12-14-20/h16-17H,9-15H2,1-8H3.
What are the key properties of 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane?
1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane has a molecular weight of 296.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane is sourced from PubChem (CID 123148317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).