(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate

C25H46O4 — CID 88881961

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C25H46O4/c1-7-10-12-14-16-21(6)18-19-22(17-15-13-11-8-2)24(26)29-23(20(4)5)25(27)28-9-3/h18-23H,7-17H2,1-6H3/b19-18-
InChIKeyOBZLCVXUSRTKMR-HNENSFHCSA-N
MW410.64 g/mol
LogP6.87
Rot. Bonds17

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate (PubChem CID 88881961) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
PubChem CID88881961
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C25H46O4/c1-7-10-12-14-16-21(6)18-19-22(17-15-13-11-8-2)24(26)29-23(20(4)5)25(27)28-9-3/h18-23H,7-17H2,1-6H3/b19-18-
InChIKeyOBZLCVXUSRTKMR-HNENSFHCSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.87
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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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate (CID 88881961) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate is CCCCCCC(C)/C=C\C(CCCCCC)C(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
The InChIKey is OBZLCVXUSRTKMR-HNENSFHCSA-N. The full InChI is InChI=1S/C25H46O4/c1-7-10-12-14-16-21(6)18-19-22(17-15-13-11-8-2)24(26)29-23(20(4)5)25(27)28-9-3/h18-23H,7-17H2,1-6H3/b19-18-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-2-hexyl-5-methylundec-3-enoate has a molecular weight of 410.64 g/mol, XLogP of 6.87, 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) (Z)-2-hexyl-5-methylundec-3-enoate is sourced from PubChem (CID 88881961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).