1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate

C14H24O4 — CID 91713024

IUPAC1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
SMILESCCCCCCC(C)OC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-6-7-8-9-12(3)18-14(16)11-10-13(15)17-5-2/h10-12H,4-9H2,1-3H3/b11-10+
InChIKeyNYORTAJRQJMBOS-ZHACJKMWSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds9

About 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate

1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate (PubChem CID 91713024) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
PubChem CID91713024
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
SMILESCCCCCCC(C)OC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-6-7-8-9-12(3)18-14(16)11-10-13(15)17-5-2/h10-12H,4-9H2,1-3H3/b11-10+
InChIKeyNYORTAJRQJMBOS-ZHACJKMWSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
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
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
CID 162734092
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
CID 91701164
decan-2-yl 2-hydroxypropanoate
CID 118918104
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
dodecan-2-yl carbamate
CID 87166225

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate (CID 91713024) is 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate is CCCCCCC(C)OC(=O)/C=C/C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate?
The InChIKey is NYORTAJRQJMBOS-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-7-8-9-12(3)18-14(16)11-10-13(15)17-5-2/h10-12H,4-9H2,1-3H3/b11-10+.
What are the key properties of 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate?
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).