6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate

C25H30O4 — CID 12031410

IUPAC6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCOCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O4/c1-21(26)20-25(27)29-18-11-3-2-10-17-28-19-16-24(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-16H,2-3,10-11,17-20H2,1H3
InChIKeyVDVWFMGVCIKEDH-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.22
Rot. Bonds13

About 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate

6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate (PubChem CID 12031410) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate.

Molecular Properties

Compound Name6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate
PubChem CID12031410
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCOCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O4/c1-21(26)20-25(27)29-18-11-3-2-10-17-28-19-16-24(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-16H,2-3,10-11,17-20H2,1H3
InChIKeyVDVWFMGVCIKEDH-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
CID 102035567
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
[(E)-4-hexadecoxybut-2-en-2-yl]benzene
CID 102429308
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
methyl 8,8-diphenyloct-7-enoate
CID 13104337
CID 157257666
CID 157257666
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate?
The IUPAC name of 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate (CID 12031410) is 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate.
What is the SMILES notation for 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate?
The canonical SMILES for 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCCCOCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate?
The InChIKey is VDVWFMGVCIKEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-21(26)20-25(27)29-18-11-3-2-10-17-28-19-16-24(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-16H,2-3,10-11,17-20H2,1H3.
What are the key properties of 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate?
6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate has a molecular weight of 394.51 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate is sourced from PubChem (CID 12031410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).