[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate

C23H28O4 — CID 71254436

IUPAC[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
SMILESCCCCC([C@H](C)OC(=O)c1ccccc1)[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-4-5-16-21(17(2)26-22(24)19-12-8-6-9-13-19)18(3)27-23(25)20-14-10-7-11-15-20/h6-15,17-18,21H,4-5,16H2,1-3H3/t17-,18+,21?
InChIKeyMHXGFZFAFFHXGF-HTZLVSCSSA-N
MW368.47 g/mol
LogP5.28
Rot. Bonds9

About [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate

[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate (PubChem CID 71254436) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
PubChem CID71254436
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
SMILESCCCCC([C@H](C)OC(=O)c1ccccc1)[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-4-5-16-21(17(2)26-22(24)19-12-8-6-9-13-19)18(3)27-23(25)20-14-10-7-11-15-20/h6-15,17-18,21H,4-5,16H2,1-3H3/t17-,18+,21?
InChIKeyMHXGFZFAFFHXGF-HTZLVSCSSA-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

(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
[(2S)-pentan-2-yl] benzoate
CID 101019298
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854
decan-4-yl benzoate
CID 13141769
1-hydroxybutyl benzoate
CID 23042733
2-(2-methylpropanoyloxy)hexyl benzoate
CID 142753437

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate?
The IUPAC name of [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate (CID 71254436) is [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate.
What is the SMILES notation for [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate?
The canonical SMILES for [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate is CCCCC([C@H](C)OC(=O)c1ccccc1)[C@@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate?
The InChIKey is MHXGFZFAFFHXGF-HTZLVSCSSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-5-16-21(17(2)26-22(24)19-12-8-6-9-13-19)18(3)27-23(25)20-14-10-7-11-15-20/h6-15,17-18,21H,4-5,16H2,1-3H3/t17-,18+,21?.
What are the key properties of [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate?
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-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 [(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate is sourced from PubChem (CID 71254436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).