(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal

C20H30O4 — CID 122407397

IUPAC(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal
SMILESCCCCC/C=C\CC(C(C)=O)[C@@H](C=O)/C=C/C1CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-11-19(16(2)22)17(15-21)13-14-18-10-9-12-20(23)24-18/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3/b8-7-,14-13+/t17-,18?,19?/m1/s1
InChIKeyXPKFNWBZPJUGJV-BBFLWXSMSA-N
MW334.46 g/mol
LogP4.19
Rot. Bonds11

About (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal

(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal (PubChem CID 122407397) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal.

Molecular Properties

Compound Name(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal
PubChem CID122407397
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal
SMILESCCCCC/C=C\CC(C(C)=O)[C@@H](C=O)/C=C/C1CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-11-19(16(2)22)17(15-21)13-14-18-10-9-12-20(23)24-18/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3/b8-7-,14-13+/t17-,18?,19?/m1/s1
InChIKeyXPKFNWBZPJUGJV-BBFLWXSMSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal?
The IUPAC name of (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal (CID 122407397) is (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal.
What is the SMILES notation for (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal?
The canonical SMILES for (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal is CCCCC/C=C\CC(C(C)=O)[C@@H](C=O)/C=C/C1CCCC(=O)O1.
What is the InChIKey of (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal?
The InChIKey is XPKFNWBZPJUGJV-BBFLWXSMSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-4-5-6-7-8-11-19(16(2)22)17(15-21)13-14-18-10-9-12-20(23)24-18/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3/b8-7-,14-13+/t17-,18?,19?/m1/s1.
What are the key properties of (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal?
(Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal has a molecular weight of 334.46 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R)-3-acetyl-2-[(E)-2-(6-oxooxan-2-yl)ethenyl]undec-5-enal is sourced from PubChem (CID 122407397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).