3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol

C18H27ClO2 — CID 66366701

IUPAC3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1Oc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C18H27ClO2/c1-6-18(7-2)16(20)10-17(18)21-15-9-13(11(3)4)14(19)8-12(15)5/h8-9,11,16-17,20H,6-7,10H2,1-5H3
InChIKeyCBBKIVSPPYKVSU-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.09
Rot. Bonds5

About 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol

3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol (PubChem CID 66366701) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol
PubChem CID66366701
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1Oc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C18H27ClO2/c1-6-18(7-2)16(20)10-17(18)21-15-9-13(11(3)4)14(19)8-12(15)5/h8-9,11,16-17,20H,6-7,10H2,1-5H3
InChIKeyCBBKIVSPPYKVSU-UHFFFAOYSA-N
XLogP5.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol?
The IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol (CID 66366701) is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol.
What is the SMILES notation for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol?
The canonical SMILES for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol is CCC1(CC)C(O)CC1Oc1cc(C(C)C)c(Cl)cc1C.
What is the InChIKey of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol?
The InChIKey is CBBKIVSPPYKVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-6-18(7-2)16(20)10-17(18)21-15-9-13(11(3)4)14(19)8-12(15)5/h8-9,11,16-17,20H,6-7,10H2,1-5H3.
What are the key properties of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol?
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol has a molecular weight of 310.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-ol is sourced from PubChem (CID 66366701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).