3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one

C16H22O — CID 101174071

IUPAC3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
SMILESC=CC(C)(C)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C16H22O/c1-6-15(2,3)16(4,5)12-14(17)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3
InChIKeyNVSQDPCEIWLSAN-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.50
Rot. Bonds5

About 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one

3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one (PubChem CID 101174071) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
PubChem CID101174071
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
SMILESC=CC(C)(C)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C16H22O/c1-6-15(2,3)16(4,5)12-14(17)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3
InChIKeyNVSQDPCEIWLSAN-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
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3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione
CID 102019109
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
benzoic acid;ethane;ethene
CID 143334069
benzoic acid;ethene
CID 160765727
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one?
The IUPAC name of 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one (CID 101174071) is 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one.
What is the SMILES notation for 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one?
The canonical SMILES for 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one is C=CC(C)(C)C(C)(C)CC(=O)c1ccccc1.
What is the InChIKey of 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one?
The InChIKey is NVSQDPCEIWLSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-6-15(2,3)16(4,5)12-14(17)13-10-8-7-9-11-13/h6-11H,1,12H2,2-5H3.
What are the key properties of 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one?
3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one is sourced from PubChem (CID 101174071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).