5-methyl-2-propan-2-ylphenol;octan-3-one

C18H30O2 — CID 69043830

IUPAC5-methyl-2-propan-2-ylphenol;octan-3-one
SMILESCCCCCC(=O)CC.Cc1ccc(C(C)C)c(O)c1
InChIInChI=1S/C10H14O.C8H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-3-5-6-7-8(9)4-2/h4-7,11H,1-3H3;3-7H2,1-2H3
InChIKeyNDLNUVGXSGXNBX-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.37
Rot. Bonds6

About 5-methyl-2-propan-2-ylphenol;octan-3-one

5-methyl-2-propan-2-ylphenol;octan-3-one (PubChem CID 69043830) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylphenol;octan-3-one.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylphenol;octan-3-one
PubChem CID69043830
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-methyl-2-propan-2-ylphenol;octan-3-one
SMILESCCCCCC(=O)CC.Cc1ccc(C(C)C)c(O)c1
InChIInChI=1S/C10H14O.C8H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-3-5-6-7-8(9)4-2/h4-7,11H,1-3H3;3-7H2,1-2H3
InChIKeyNDLNUVGXSGXNBX-UHFFFAOYSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decan-1-ol;5-methyl-2-propan-2-ylphenol
CID 158013264
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903
zinc;5-methyl-2-propan-2-ylphenol;oxygen(2-)
CID 162244199
2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid
CID 174668516
5-methyl-2-propan-2-ylphenol;phosphoric acid
CID 67743419
5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol
CID 70210604
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
2-[1-(hexan-2-ylamino)ethyl]-5-methylphenol
CID 62196420
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
tetracosane-3,13-dione
CID 143607999

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-ylphenol;octan-3-one?
The IUPAC name of 5-methyl-2-propan-2-ylphenol;octan-3-one (CID 69043830) is 5-methyl-2-propan-2-ylphenol;octan-3-one.
What is the SMILES notation for 5-methyl-2-propan-2-ylphenol;octan-3-one?
The canonical SMILES for 5-methyl-2-propan-2-ylphenol;octan-3-one is CCCCCC(=O)CC.Cc1ccc(C(C)C)c(O)c1.
What is the InChIKey of 5-methyl-2-propan-2-ylphenol;octan-3-one?
The InChIKey is NDLNUVGXSGXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C8H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-3-5-6-7-8(9)4-2/h4-7,11H,1-3H3;3-7H2,1-2H3.
What are the key properties of 5-methyl-2-propan-2-ylphenol;octan-3-one?
5-methyl-2-propan-2-ylphenol;octan-3-one has a molecular weight of 278.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylphenol;octan-3-one is sourced from PubChem (CID 69043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).