(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate

C25H32O6 — CID 164884937

IUPAC(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
SMILESCCC(CC)C(O)CC(O)C(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O6/c1-4-18(5-2)22(27)16-21(26)17(3)25(30-23(28)19-12-8-6-9-13-19)31-24(29)20-14-10-7-11-15-20/h6-15,17-18,21-22,25-27H,4-5,16H2,1-3H3
InChIKeyLAQMNVUNVZWDGZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.21
Rot. Bonds11

About (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate

(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate (PubChem CID 164884937) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate.

Molecular Properties

Compound Name(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
PubChem CID164884937
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
SMILESCCC(CC)C(O)CC(O)C(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O6/c1-4-18(5-2)22(27)16-21(26)17(3)25(30-23(28)19-12-8-6-9-13-19)31-24(29)20-14-10-7-11-15-20/h6-15,17-18,21-22,25-27H,4-5,16H2,1-3H3
InChIKeyLAQMNVUNVZWDGZ-UHFFFAOYSA-N
XLogP4.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1,2-dihydroxybutyl benzoate
CID 140652937
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
1-aminopropyl benzoate;copper
CID 70588917
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
benzoic acid;3-ethyl-4-methylhexane-1,1-diol
CID 175153086
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306

Frequently Asked Questions

What is the IUPAC name of (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate?
The IUPAC name of (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate (CID 164884937) is (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate.
What is the SMILES notation for (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate?
The canonical SMILES for (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate is CCC(CC)C(O)CC(O)C(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate?
The InChIKey is LAQMNVUNVZWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-4-18(5-2)22(27)16-21(26)17(3)25(30-23(28)19-12-8-6-9-13-19)31-24(29)20-14-10-7-11-15-20/h6-15,17-18,21-22,25-27H,4-5,16H2,1-3H3.
What are the key properties of (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate?
(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate has a molecular weight of 428.53 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate is sourced from PubChem (CID 164884937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).