4-O-benzyl 1-O-decyl (Z)-but-2-enedioate

C21H30O4 — CID 5369272

IUPAC4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)OCc1ccccc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3/b16-15-
InChIKeyNNKQKRIVPWSGJG-NXVVXOECSA-N
MW346.47 g/mol
LogP4.97
Rot. Bonds13

About 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate (PubChem CID 5369272) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
PubChem CID5369272
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)OCc1ccccc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3/b16-15-
InChIKeyNNKQKRIVPWSGJG-NXVVXOECSA-N
XLogP4.97
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 ≤ 54.97
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

1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
CID 70523715
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
4-O-benzyl 1-O-octyl butanedioate
CID 528266
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
benzyl hex-2-enoate
CID 3828590

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate (CID 5369272) is 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C\C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate?
The InChIKey is NNKQKRIVPWSGJG-NXVVXOECSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3/b16-15-.
What are the key properties of 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate?
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate has a molecular weight of 346.47 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-decyl (Z)-but-2-enedioate is sourced from PubChem (CID 5369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).