1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate

C28H45NO6 — CID 139674787

IUPAC1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)CCOC(=O)C(N)CC(=O)OCC)cc1
InChIInChI=1S/C28H45NO6/c1-3-5-6-7-8-9-10-11-12-13-19-34-25-16-14-23(15-17-25)21-24(30)18-20-35-28(32)26(29)22-27(31)33-4-2/h14-17,26H,3-13,18-22,29H2,1-2H3
InChIKeyGEZJOMDSVKDLQE-UHFFFAOYSA-N
MW491.67 g/mol
LogP5.31
Rot. Bonds21

About 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate

1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate (PubChem CID 139674787) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate
PubChem CID139674787
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Name1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)CCOC(=O)C(N)CC(=O)OCC)cc1
InChIInChI=1S/C28H45NO6/c1-3-5-6-7-8-9-10-11-12-13-19-34-25-16-14-23(15-17-25)21-24(30)18-20-35-28(32)26(29)22-27(31)33-4-2/h14-17,26H,3-13,18-22,29H2,1-2H3
InChIKeyGEZJOMDSVKDLQE-UHFFFAOYSA-N
XLogP5.31
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate
CID 14477214
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CID 162639944
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
2-(4-pentoxyphenyl)acetate
CID 7009494
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate?
The IUPAC name of 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate (CID 139674787) is 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate.
What is the SMILES notation for 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate?
The canonical SMILES for 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate is CCCCCCCCCCCCOc1ccc(CC(=O)CCOC(=O)C(N)CC(=O)OCC)cc1.
What is the InChIKey of 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate?
The InChIKey is GEZJOMDSVKDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO6/c1-3-5-6-7-8-9-10-11-12-13-19-34-25-16-14-23(15-17-25)21-24(30)18-20-35-28(32)26(29)22-27(31)33-4-2/h14-17,26H,3-13,18-22,29H2,1-2H3.
What are the key properties of 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate?
1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate has a molecular weight of 491.67 g/mol, XLogP of 5.31, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate is sourced from PubChem (CID 139674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).