1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate

C19H32O6 — CID 162734092

IUPAC1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
SMILESCCCCCC[C@@H](C)OC(=O)/C=C/C(=O)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O6/c1-6-7-8-9-10-15(2)24-17(21)12-11-16(20)23-14-13-18(22)25-19(3,4)5/h11-12,15H,6-10,13-14H2,1-5H3/b12-11+/t15-/m1/s1
InChIKeyWINXBURAVRFWPE-AYJWMTRPSA-N
MW356.46 g/mol
LogP3.72
Rot. Bonds11

About 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate

1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate (PubChem CID 162734092) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
PubChem CID162734092
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
SMILESCCCCCC[C@@H](C)OC(=O)/C=C/C(=O)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O6/c1-6-7-8-9-10-15(2)24-17(21)12-11-16(20)23-14-13-18(22)25-19(3,4)5/h11-12,15H,6-10,13-14H2,1-5H3/b12-11+/t15-/m1/s1
InChIKeyWINXBURAVRFWPE-AYJWMTRPSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
CID 89360486
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
CID 91698704
4-O-(3,3-dimethylbutan-2-yl) 1-O-nonadecyl (E)-but-2-enedioate
CID 91698606

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate (CID 162734092) is 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate is CCCCCC[C@@H](C)OC(=O)/C=C/C(=O)OCCC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate?
The InChIKey is WINXBURAVRFWPE-AYJWMTRPSA-N. The full InChI is InChI=1S/C19H32O6/c1-6-7-8-9-10-15(2)24-17(21)12-11-16(20)23-14-13-18(22)25-19(3,4)5/h11-12,15H,6-10,13-14H2,1-5H3/b12-11+/t15-/m1/s1.
What are the key properties of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate?
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate has a molecular weight of 356.46 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 162734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).