1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate

C12H20O4 — CID 91709963

IUPAC1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-9-15-11(13)7-8-12(14)16-10(2)3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyQLCGMSYNCVNKAF-BQYQJAHWSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate

1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 91709963) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID91709963
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-9-15-11(13)7-8-12(14)16-10(2)3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyQLCGMSYNCVNKAF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate
CID 5271573
dioctyl but-2-enedioate
CID 18011
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate (CID 91709963) is 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate is CCCCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is QLCGMSYNCVNKAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-9-15-11(13)7-8-12(14)16-10(2)3/h7-8,10H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-pentyl 4-O-propan-2-yl (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 1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91709963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).