1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate

C15H24O5 — CID 174453010

IUPAC1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C\C(=O)OC(=O)CC
InChIInChI=1S/C15H24O5/c1-3-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13(16)4-2/h10-11H,3-9,12H2,1-2H3/b11-10-
InChIKeyHKCVROPJHIEPLL-KHPPLWFESA-N
MW284.35 g/mol
LogP2.93
Rot. Bonds10

About 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate

1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate (PubChem CID 174453010) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate
PubChem CID174453010
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C\C(=O)OC(=O)CC
InChIInChI=1S/C15H24O5/c1-3-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13(16)4-2/h10-11H,3-9,12H2,1-2H3/b11-10-
InChIKeyHKCVROPJHIEPLL-KHPPLWFESA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-octyl 4-O-propanoyl (Z)-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

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
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate?
The IUPAC name of 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate (CID 174453010) is 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate?
The canonical SMILES for 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate is CCCCCCCCOC(=O)/C=C\C(=O)OC(=O)CC.
What is the InChIKey of 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate?
The InChIKey is HKCVROPJHIEPLL-KHPPLWFESA-N. The full InChI is InChI=1S/C15H24O5/c1-3-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13(16)4-2/h10-11H,3-9,12H2,1-2H3/b11-10-.
What are the key properties of 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate?
1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate has a molecular weight of 284.35 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-propanoyl (Z)-but-2-enedioate is sourced from PubChem (CID 174453010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).