1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one

C18H24O2 — CID 66369238

IUPAC1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one
SMILESCc1cc(OC2CC(=O)C23CCCC3)ccc1C(C)C
InChIInChI=1S/C18H24O2/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyHWSQXPWOSRPKHA-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.40
Rot. Bonds3

About 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one

1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one (PubChem CID 66369238) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one
PubChem CID66369238
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one
SMILESCc1cc(OC2CC(=O)C23CCCC3)ccc1C(C)C
InChIInChI=1S/C18H24O2/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyHWSQXPWOSRPKHA-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one (CID 66369238) is 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one is Cc1cc(OC2CC(=O)C23CCCC3)ccc1C(C)C.
What is the InChIKey of 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one?
The InChIKey is HWSQXPWOSRPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one?
1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one has a molecular weight of 272.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 66369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).