1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one

C18H26O2 — CID 173361101

IUPAC1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
SMILESCC(C)(C)CC(=O)C=Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O2/c1-17(2,3)12-14(19)9-7-13-8-10-16(20)15(11-13)18(4,5)6/h7-11,20H,12H2,1-6H3
InChIKeyWVMFTZWDLPHKRS-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.71
Rot. Bonds3

About 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one

1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one (PubChem CID 173361101) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
PubChem CID173361101
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
SMILESCC(C)(C)CC(=O)C=Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O2/c1-17(2,3)12-14(19)9-7-13-8-10-16(20)15(11-13)18(4,5)6/h7-11,20H,12H2,1-6H3
InChIKeyWVMFTZWDLPHKRS-UHFFFAOYSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one
CID 57003252
5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid
CID 57064960
2-tert-butyl-4-(4-chlorobut-1-enyl)phenol
CID 170499691
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
CID 88553767
2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]phenol
CID 139786301
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one (CID 173361101) is 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one is CC(C)(C)CC(=O)C=Cc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one?
The InChIKey is WVMFTZWDLPHKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-17(2,3)12-14(19)9-7-13-8-10-16(20)15(11-13)18(4,5)6/h7-11,20H,12H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one?
1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one has a molecular weight of 274.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 173361101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).