(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate

C23H42O4 — CID 130432169

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C23H42O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(20(3)4)23(25)26-6-2/h11-12,20,22H,5-10,13-19H2,1-4H3/b12-11+
InChIKeyPUZZOKHFTBEQDJ-VAWYXSNFSA-N
MW382.59 g/mol
LogP6.37
Rot. Bonds17

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate (PubChem CID 130432169) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
PubChem CID130432169
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C23H42O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(20(3)4)23(25)26-6-2/h11-12,20,22H,5-10,13-19H2,1-4H3/b12-11+
InChIKeyPUZZOKHFTBEQDJ-VAWYXSNFSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.37
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) (Z)-docos-13-enoate
CID 88565316
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 octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate (CID 130432169) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate?
The InChIKey is PUZZOKHFTBEQDJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)27-22(20(3)4)23(25)26-6-2/h11-12,20,22H,5-10,13-19H2,1-4H3/b12-11+.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.37, 17 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) (E)-hexadec-9-enoate is sourced from PubChem (CID 130432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).