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

C25H46O4 — CID 91709849

IUPAC1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(26)20-21-25(27)29-23(2)3/h20-21,23H,4-19,22H2,1-3H3/b21-20+
InChIKeyHGNFCUBPLHFJBS-QZQOTICOSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds20

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

1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 91709849) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID91709849
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(26)20-21-25(27)29-23(2)3/h20-21,23H,4-19,22H2,1-3H3/b21-20+
InChIKeyHGNFCUBPLHFJBS-QZQOTICOSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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'}

Analyze 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
dioctyl but-2-enedioate
CID 18011
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
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
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671

Frequently Asked Questions

What is the IUPAC name of 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate (CID 91709849) is 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is HGNFCUBPLHFJBS-QZQOTICOSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(26)20-21-25(27)29-23(2)3/h20-21,23H,4-19,22H2,1-3H3/b21-20+.
What are the key properties of 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91709849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).