benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate

C19H26O6 — CID 23529931

IUPACbenzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate
SMILESCC(=O)OCCCCCC(=O)COC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-15(19(22)25-13-17-9-5-3-6-10-17)24-14-18(21)11-7-4-8-12-23-16(2)20/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3
InChIKeyLCRCYRIXOXVDMO-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.83
Rot. Bonds12

About benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate

benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate (PubChem CID 23529931) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate.

Molecular Properties

Compound Namebenzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate
PubChem CID23529931
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namebenzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate
SMILESCC(=O)OCCCCCC(=O)COC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-15(19(22)25-13-17-9-5-3-6-10-17)24-14-18(21)11-7-4-8-12-23-16(2)20/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3
InChIKeyLCRCYRIXOXVDMO-UHFFFAOYSA-N
XLogP2.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

18-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300789
benzyl 2-(3-amino-3-oxopropoxy)propanoate
CID 138616517
18-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300755
benzyl acetate;butyl acetate
CID 158391193
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
benzyl acetate
CID 8785
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
bis(18-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301094
(3-oxo-7-phenylheptyl) acetate
CID 175000203
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate?
The IUPAC name of benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate (CID 23529931) is benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate.
What is the SMILES notation for benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate?
The canonical SMILES for benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate is CC(=O)OCCCCCC(=O)COC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate?
The InChIKey is LCRCYRIXOXVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-15(19(22)25-13-17-9-5-3-6-10-17)24-14-18(21)11-7-4-8-12-23-16(2)20/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3.
What are the key properties of benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate?
benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate has a molecular weight of 350.41 g/mol, XLogP of 2.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate is sourced from PubChem (CID 23529931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).