3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate

C28H38O5 — CID 23044609

IUPAC3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
SMILESCCCCCCCCCCCOc1ccc(C(C(=O)OC)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H38O5/c1-3-4-5-6-7-8-9-10-14-21-32-25-19-17-24(18-20-25)26(27(29)31-2)28(30)33-22-23-15-12-11-13-16-23/h11-13,15-20,26H,3-10,14,21-22H2,1-2H3
InChIKeyMBJMNXGKWGBRJU-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.60
Rot. Bonds16

About 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate

3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate (PubChem CID 23044609) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
PubChem CID23044609
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
SMILESCCCCCCCCCCCOc1ccc(C(C(=O)OC)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H38O5/c1-3-4-5-6-7-8-9-10-14-21-32-25-19-17-24(18-20-25)26(27(29)31-2)28(30)33-22-23-15-12-11-13-16-23/h11-13,15-20,26H,3-10,14,21-22H2,1-2H3
InChIKeyMBJMNXGKWGBRJU-UHFFFAOYSA-N
XLogP6.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dihexyl 2-phenylpropanedioate
CID 19931020
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
(4-nonoxyphenyl)methyl carbamate
CID 154021041
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 2-hydroxydecanoate
CID 139390218
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate
CID 169472791
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate (CID 23044609) is 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate is CCCCCCCCCCCOc1ccc(C(C(=O)OC)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate?
The InChIKey is MBJMNXGKWGBRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-3-4-5-6-7-8-9-10-14-21-32-25-19-17-24(18-20-25)26(27(29)31-2)28(30)33-22-23-15-12-11-13-16-23/h11-13,15-20,26H,3-10,14,21-22H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate?
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate has a molecular weight of 454.61 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate is sourced from PubChem (CID 23044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).