(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate

C29H54O4 — CID 88565316

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H54O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h13-14,26,28H,5-12,15-25H2,1-4H3/b14-13-
InChIKeyHBTAXRIXCKANHG-YPKPFQOOSA-N
MW466.75 g/mol
LogP8.72
Rot. Bonds23

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate (PubChem CID 88565316) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
PubChem CID88565316
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H54O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h13-14,26,28H,5-12,15-25H2,1-4H3/b14-13-
InChIKeyHBTAXRIXCKANHG-YPKPFQOOSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-11-methylpentadec-9-enoate
CID 58356845
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate (CID 88565316) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate?
The InChIKey is HBTAXRIXCKANHG-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)33-28(26(3)4)29(31)32-6-2/h13-14,26,28H,5-12,15-25H2,1-4H3/b14-13-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate has a molecular weight of 466.75 g/mol, XLogP of 8.72, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate is sourced from PubChem (CID 88565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).