[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate

C25H32O4 — CID 141233302

IUPAC[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
SMILESCCC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(C)CC
InChIInChI=1S/C25H32O4/c1-5-19(3)25(20(4)6-2,17-28-23(26)21-13-9-7-10-14-21)18-29-24(27)22-15-11-8-12-16-22/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyIEDDFZNYQUKCKM-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.78
Rot. Bonds10

About [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate

[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate (PubChem CID 141233302) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
PubChem CID141233302
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
SMILESCCC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(C)CC
InChIInChI=1S/C25H32O4/c1-5-19(3)25(20(4)6-2,17-28-23(26)21-13-9-7-10-14-21)18-29-24(27)22-15-11-8-12-16-22/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyIEDDFZNYQUKCKM-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2,2,4-trimethylpentyl benzoate
CID 146500869
(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
CID 66778430
2,2,2-trihydroxyethyl benzoate
CID 150026963
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
3-propan-2-yloxypentyl benzoate
CID 174507788
CID 158970570
CID 158970570
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(2-ethyl-4-methylpentyl) benzoate
CID 70180902

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate (CID 141233302) is [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate is CCC(C)C(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(C)CC.
What is the InChIKey of [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate?
The InChIKey is IEDDFZNYQUKCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-19(3)25(20(4)6-2,17-28-23(26)21-13-9-7-10-14-21)18-29-24(27)22-15-11-8-12-16-22/h7-16,19-20H,5-6,17-18H2,1-4H3.
What are the key properties of [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate?
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate is sourced from PubChem (CID 141233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).