4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate

C12H20O4 — CID 91717412

IUPAC4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C12H20O4/c1-4-9-15-11(13)7-8-12(14)16-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyOMTPZLRNLNCPKD-BQYQJAHWSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate

4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate (PubChem CID 91717412) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
PubChem CID91717412
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C12H20O4/c1-4-9-15-11(13)7-8-12(14)16-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyOMTPZLRNLNCPKD-BQYQJAHWSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
CID 154097898
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate
CID 91717260
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442

Frequently Asked Questions

What is the IUPAC name of 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate (CID 91717412) is 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)OC(CC)CC.
What is the InChIKey of 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate?
The InChIKey is OMTPZLRNLNCPKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-9-15-11(13)7-8-12(14)16-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate?
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).