1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate

C21H30O4 — CID 91710158

IUPAC1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-10-17-24-20(22)15-16-21(23)25-18-11-14-19-12-8-7-9-13-19/h7-9,12-13,15-16H,2-6,10-11,14,17-18H2,1H3/b16-15+
InChIKeyMZZSMPLPWXAAQV-FOCLMDBBSA-N
MW346.47 g/mol
LogP4.62
Rot. Bonds13

About 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate

1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91710158) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
PubChem CID91710158
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-10-17-24-20(22)15-16-21(23)25-18-11-14-19-12-8-7-9-13-19/h7-9,12-13,15-16H,2-6,10-11,14,17-18H2,1H3/b16-15+
InChIKeyMZZSMPLPWXAAQV-FOCLMDBBSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.62
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

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
dioctyl but-2-enedioate
CID 18011
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
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate (CID 91710158) is 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is MZZSMPLPWXAAQV-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-10-17-24-20(22)15-16-21(23)25-18-11-14-19-12-8-7-9-13-19/h7-9,12-13,15-16H,2-6,10-11,14,17-18H2,1H3/b16-15+.
What are the key properties of 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate?
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 346.47 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91710158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).