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

C24H44O4 — CID 91709848

IUPAC1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(25)19-20-24(26)28-22(2)3/h19-20,22H,4-18,21H2,1-3H3/b20-19+
InChIKeyFNMADYVLDNJUBT-FMQUCBEESA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds19

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

1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 91709848) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID91709848
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(25)19-20-24(26)28-22(2)3/h19-20,22H,4-18,21H2,1-3H3/b20-19+
InChIKeyFNMADYVLDNJUBT-FMQUCBEESA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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-heptadecyl 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-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
dioctyl but-2-enedioate
CID 18011
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
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
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-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate (CID 91709848) is 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is FNMADYVLDNJUBT-FMQUCBEESA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(25)19-20-24(26)28-22(2)3/h19-20,22H,4-18,21H2,1-3H3/b20-19+.
What are the key properties of 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91709848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).