4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one

C16H18O — CID 15315080

IUPAC4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one
SMILESC=CC(C)C(C)(C)C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H18O/c1-5-13(2)16(3,4)15(17)12-11-14-9-7-6-8-10-14/h5-10,13H,1H2,2-4H3
InChIKeyISLBORNMYHLWJD-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.46
Rot. Bonds3

About 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one

4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one (PubChem CID 15315080) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one.

Molecular Properties

Compound Name4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one
PubChem CID15315080
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one
SMILESC=CC(C)C(C)(C)C(=O)C#Cc1ccccc1
InChIInChI=1S/C16H18O/c1-5-13(2)16(3,4)15(17)12-11-14-9-7-6-8-10-14/h5-10,13H,1H2,2-4H3
InChIKeyISLBORNMYHLWJD-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-2-phenylpent-4-enoic acid
CID 13026557
carbon monoxide;cobalt;3-phenyl-N-prop-2-enylprop-2-ynamide
CID 11733398
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
CID 141415978
(Z)-4,6-diphenylhex-3-en-5-yn-2-ol
CID 134859358
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
3-phenylprop-2-ynoyloxidanium
CID 155934787
[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
CID 102572800

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one?
The IUPAC name of 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one (CID 15315080) is 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one.
What is the SMILES notation for 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one?
The canonical SMILES for 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one is C=CC(C)C(C)(C)C(=O)C#Cc1ccccc1.
What is the InChIKey of 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one?
The InChIKey is ISLBORNMYHLWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-5-13(2)16(3,4)15(17)12-11-14-9-7-6-8-10-14/h5-10,13H,1H2,2-4H3.
What are the key properties of 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one?
4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one has a molecular weight of 226.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-1-phenylhept-6-en-1-yn-3-one is sourced from PubChem (CID 15315080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).