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

C25H32O4 — CID 23125831

IUPAC(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)(C(C)CC)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-6-18-25(19(3)7-2,29-23(27)21-16-12-9-13-17-21)24(4,5)28-22(26)20-14-10-8-11-15-20/h8-17,19H,6-7,18H2,1-5H3
InChIKeyTWHMIQYICJKADV-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.06
Rot. Bonds9

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

(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate (PubChem CID 23125831) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
PubChem CID23125831
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)(C(C)CC)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-6-18-25(19(3)7-2,29-23(27)21-16-12-9-13-17-21)24(4,5)28-22(26)20-14-10-8-11-15-20/h8-17,19H,6-7,18H2,1-5H3
InChIKeyTWHMIQYICJKADV-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
[(2S)-pentan-2-yl] benzoate
CID 101019298
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate?
The IUPAC name of (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate (CID 23125831) is (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate is CCCC(OC(=O)c1ccccc1)(C(C)CC)C(C)(C)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate?
The InChIKey is TWHMIQYICJKADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-6-18-25(19(3)7-2,29-23(27)21-16-12-9-13-17-21)24(4,5)28-22(26)20-14-10-8-11-15-20/h8-17,19H,6-7,18H2,1-5H3.
What are the key properties of (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate?
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate is sourced from PubChem (CID 23125831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).