(4-benzoyloxy-3-propylhexan-2-yl) benzoate

C23H28O4 — CID 172556905

IUPAC(4-benzoyloxy-3-propylhexan-2-yl) benzoate
SMILESCCCC(C(C)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-4-12-20(17(3)26-22(24)18-13-8-6-9-14-18)21(5-2)27-23(25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3
InChIKeyRLOZUFYIOSBHDF-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.28
Rot. Bonds9

About (4-benzoyloxy-3-propylhexan-2-yl) benzoate

(4-benzoyloxy-3-propylhexan-2-yl) benzoate (PubChem CID 172556905) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (4-benzoyloxy-3-propylhexan-2-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3-propylhexan-2-yl) benzoate
PubChem CID172556905
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(4-benzoyloxy-3-propylhexan-2-yl) benzoate
SMILESCCCC(C(C)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-4-12-20(17(3)26-22(24)18-13-8-6-9-14-18)21(5-2)27-23(25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3
InChIKeyRLOZUFYIOSBHDF-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(2S)-pentan-2-yl] benzoate
CID 101019298
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
1-hydroxybutyl benzoate
CID 23042733
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3-propylhexan-2-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3-propylhexan-2-yl) benzoate (CID 172556905) is (4-benzoyloxy-3-propylhexan-2-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3-propylhexan-2-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3-propylhexan-2-yl) benzoate is CCCC(C(C)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3-propylhexan-2-yl) benzoate?
The InChIKey is RLOZUFYIOSBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-12-20(17(3)26-22(24)18-13-8-6-9-14-18)21(5-2)27-23(25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3.
What are the key properties of (4-benzoyloxy-3-propylhexan-2-yl) benzoate?
(4-benzoyloxy-3-propylhexan-2-yl) benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3-propylhexan-2-yl) benzoate is sourced from PubChem (CID 172556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).