4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate

C19H32O6 — CID 139903551

IUPAC4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCCCC
InChIInChI=1S/C19H32O6/c1-4-6-8-10-14-23-17(20)12-13-18(21)25-16(3)19(22)24-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12-
InChIKeyYUKCTFOKWKAKJH-SEYXRHQNSA-N
MW356.46 g/mol
LogP3.72
Rot. Bonds14

About 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate

4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate (PubChem CID 139903551) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
PubChem CID139903551
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCCCC
InChIInChI=1S/C19H32O6/c1-4-6-8-10-14-23-17(20)12-13-18(21)25-16(3)19(22)24-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12-
InChIKeyYUKCTFOKWKAKJH-SEYXRHQNSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
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'}

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Related Compounds

4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
CID 91701416
4-O-(3-oxobutan-2-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91701417
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
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate (CID 139903551) is 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate is CCCCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCCCC.
What is the InChIKey of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate?
The InChIKey is YUKCTFOKWKAKJH-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-6-8-10-14-23-17(20)12-13-18(21)25-16(3)19(22)24-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12-.
What are the key properties of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate?
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate has a molecular weight of 356.46 g/mol, XLogP of 3.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate is sourced from PubChem (CID 139903551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).