[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate

C12H16O5 — CID 125479255

IUPAC[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
SMILESCOC[C@@H](OC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O5/c1-14-8-11(16-3)17-12(13)9-4-6-10(15-2)7-5-9/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyHJAWXMWSXRYTGY-NSHDSACASA-N
MW240.25 g/mol
LogP1.47
Rot. Bonds6

About [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate

[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate (PubChem CID 125479255) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
PubChem CID125479255
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
SMILESCOC[C@@H](OC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O5/c1-14-8-11(16-3)17-12(13)9-4-6-10(15-2)7-5-9/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyHJAWXMWSXRYTGY-NSHDSACASA-N
XLogP1.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate
CID 125478262
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
CID 56996314
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate?
The IUPAC name of [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate (CID 125479255) is [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate.
What is the SMILES notation for [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate?
The canonical SMILES for [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate is COC[C@@H](OC)OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate?
The InChIKey is HJAWXMWSXRYTGY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O5/c1-14-8-11(16-3)17-12(13)9-4-6-10(15-2)7-5-9/h4-7,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate?
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate has a molecular weight of 240.25 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate is sourced from PubChem (CID 125479255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).