benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate

C19H22O4 — CID 135032720

IUPACbenzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate
SMILESCC[C@@H](OC)OCc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H22O4/c1-3-18(21-2)22-14-16-11-7-8-12-17(16)19(20)23-13-15-9-5-4-6-10-15/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyXOTHZZRJFDNJEG-SFHVURJKSA-N
MW314.38 g/mol
LogP3.94
Rot. Bonds8

About benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate

benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate (PubChem CID 135032720) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate
PubChem CID135032720
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namebenzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate
SMILESCC[C@@H](OC)OCc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H22O4/c1-3-18(21-2)22-14-16-11-7-8-12-17(16)19(20)23-13-15-9-5-4-6-10-15/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyXOTHZZRJFDNJEG-SFHVURJKSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 2-(dimethylamino)benzoate
CID 58143131
propyl 2-(methoxymethyl)benzoate
CID 78862382
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(2S)-2-ethyl-5,5-bis(phenylmethoxy)pentanoic acid;(2S)-2-ethyl-5,5-dimethoxypentanoic acid;methane
CID 159051521
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
benzyl 2-[(E)-hydrazinylidenemethyl]benzoate
CID 145402503

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate?
The IUPAC name of benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate (CID 135032720) is benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate.
What is the SMILES notation for benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate?
The canonical SMILES for benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate is CC[C@@H](OC)OCc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate?
The InChIKey is XOTHZZRJFDNJEG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-18(21-2)22-14-16-11-7-8-12-17(16)19(20)23-13-15-9-5-4-6-10-15/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate?
benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate has a molecular weight of 314.38 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S)-1-methoxypropoxy]methyl]benzoate is sourced from PubChem (CID 135032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).