(4-methyl-4-phenylhexan-3-yl) acetate

C15H22O2 — CID 175239854

IUPAC(4-methyl-4-phenylhexan-3-yl) acetate
SMILESCCC(OC(C)=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-5-14(17-12(3)16)15(4,6-2)13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3
InChIKeyOKCCSMVRGYFVLF-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.70
Rot. Bonds5

About (4-methyl-4-phenylhexan-3-yl) acetate

(4-methyl-4-phenylhexan-3-yl) acetate (PubChem CID 175239854) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4-methyl-4-phenylhexan-3-yl) acetate.

Molecular Properties

Compound Name(4-methyl-4-phenylhexan-3-yl) acetate
PubChem CID175239854
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4-methyl-4-phenylhexan-3-yl) acetate
SMILESCCC(OC(C)=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-5-14(17-12(3)16)15(4,6-2)13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3
InChIKeyOKCCSMVRGYFVLF-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[6-(dimethylamino)-4,4-diphenylhexan-3-yl] acetate
CID 547389
3-methoxy-2-methyl-2-phenylpentanoic acid
CID 175507222
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
[(3S,6S)-1,1,1-trideuterio-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
CID 71751166
(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
CID 150413034
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
(3-ethoxy-2-phenylpentan-2-yl) hydrogen carbonate
CID 90300567
[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate
CID 97025203
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
CID 10971817

Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-phenylhexan-3-yl) acetate?
The IUPAC name of (4-methyl-4-phenylhexan-3-yl) acetate (CID 175239854) is (4-methyl-4-phenylhexan-3-yl) acetate.
What is the SMILES notation for (4-methyl-4-phenylhexan-3-yl) acetate?
The canonical SMILES for (4-methyl-4-phenylhexan-3-yl) acetate is CCC(OC(C)=O)C(C)(CC)c1ccccc1.
What is the InChIKey of (4-methyl-4-phenylhexan-3-yl) acetate?
The InChIKey is OKCCSMVRGYFVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-14(17-12(3)16)15(4,6-2)13-10-8-7-9-11-13/h7-11,14H,5-6H2,1-4H3.
What are the key properties of (4-methyl-4-phenylhexan-3-yl) acetate?
(4-methyl-4-phenylhexan-3-yl) acetate has a molecular weight of 234.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-phenylhexan-3-yl) acetate is sourced from PubChem (CID 175239854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).