(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate

C25H26O4 — CID 151283666

IUPAC(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate
SMILESCCC1=CC(CC)(OC(=O)c2ccccc2)C(C)C=C1OC(=O)c1ccccc1
InChIInChI=1S/C25H26O4/c1-4-19-17-25(5-2,29-24(27)21-14-10-7-11-15-21)18(3)16-22(19)28-23(26)20-12-8-6-9-13-20/h6-18H,4-5H2,1-3H3
InChIKeyNYXVLSYYXPBELO-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.72
Rot. Bonds6

About (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate

(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate (PubChem CID 151283666) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate
PubChem CID151283666
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate
SMILESCCC1=CC(CC)(OC(=O)c2ccccc2)C(C)C=C1OC(=O)c1ccccc1
InChIInChI=1S/C25H26O4/c1-4-19-17-25(5-2,29-24(27)21-14-10-7-11-15-21)18(3)16-22(19)28-23(26)20-12-8-6-9-13-20/h6-18H,4-5H2,1-3H3
InChIKeyNYXVLSYYXPBELO-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate?
The IUPAC name of (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate (CID 151283666) is (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate is CCC1=CC(CC)(OC(=O)c2ccccc2)C(C)C=C1OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate?
The InChIKey is NYXVLSYYXPBELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-4-19-17-25(5-2,29-24(27)21-14-10-7-11-15-21)18(3)16-22(19)28-23(26)20-12-8-6-9-13-20/h6-18H,4-5H2,1-3H3.
What are the key properties of (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate?
(4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate has a molecular weight of 390.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-4,6-diethyl-3-methylcyclohexa-1,5-dien-1-yl) benzoate is sourced from PubChem (CID 151283666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).