(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate

C21H38O4 — CID 88881976

IUPAC(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate
SMILESCCCCCCC(/C=C\C(C)CCCC)C(=O)OC(C)C(=O)OCC
InChIInChI=1S/C21H38O4/c1-6-9-11-12-14-19(16-15-17(4)13-10-7-2)21(23)25-18(5)20(22)24-8-3/h15-19H,6-14H2,1-5H3/b16-15-
InChIKeyNRHCEXPGNZZKHU-NXVVXOECSA-N
MW354.53 g/mol
LogP5.45
Rot. Bonds14

About (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate

(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate (PubChem CID 88881976) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate
PubChem CID88881976
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate
SMILESCCCCCCC(/C=C\C(C)CCCC)C(=O)OC(C)C(=O)OCC
InChIInChI=1S/C21H38O4/c1-6-9-11-12-14-19(16-15-17(4)13-10-7-2)21(23)25-18(5)20(22)24-8-3/h15-19H,6-14H2,1-5H3/b16-15-
InChIKeyNRHCEXPGNZZKHU-NXVVXOECSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.45
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-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate (CID 88881976) is (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate is CCCCCCC(/C=C\C(C)CCCC)C(=O)OC(C)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate?
The InChIKey is NRHCEXPGNZZKHU-NXVVXOECSA-N. The full InChI is InChI=1S/C21H38O4/c1-6-9-11-12-14-19(16-15-17(4)13-10-7-2)21(23)25-18(5)20(22)24-8-3/h15-19H,6-14H2,1-5H3/b16-15-.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate?
(1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) (Z)-2-hexyl-5-methylnon-3-enoate is sourced from PubChem (CID 88881976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).