(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene

C24H35NO4 — CID 143125345

IUPAC(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene
SMILESC=C/C=C(\C=C/C)C[C@H]1COC(=O)N1C(C)=O.C=C/C=C\C/C(=C\C)COCC
InChIInChI=1S/C13H17NO3.C11H18O/c1-4-6-11(7-5-2)8-12-9-17-13(16)14(12)10(3)15;1-4-7-8-9-11(5-2)10-12-6-3/h4-7,12H,1,8-9H2,2-3H3;4-5,7-8H,1,6,9-10H2,2-3H3/b7-5-,11-6+;8-7-,11-5+/t12-;/m0./s1
InChIKeyVHVFWUIFANYARL-OOCLVHEJSA-N
MW401.55 g/mol
LogP5.53
Rot. Bonds10

About (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene

(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene (PubChem CID 143125345) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene.

Molecular Properties

Compound Name(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene
PubChem CID143125345
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene
SMILESC=C/C=C(\C=C/C)C[C@H]1COC(=O)N1C(C)=O.C=C/C=C\C/C(=C\C)COCC
InChIInChI=1S/C13H17NO3.C11H18O/c1-4-6-11(7-5-2)8-12-9-17-13(16)14(12)10(3)15;1-4-7-8-9-11(5-2)10-12-6-3/h4-7,12H,1,8-9H2,2-3H3;4-5,7-8H,1,6,9-10H2,2-3H3/b7-5-,11-6+;8-7-,11-5+/t12-;/m0./s1
InChIKeyVHVFWUIFANYARL-OOCLVHEJSA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene?
The IUPAC name of (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene (CID 143125345) is (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene.
What is the SMILES notation for (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene?
The canonical SMILES for (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene is C=C/C=C(\C=C/C)C[C@H]1COC(=O)N1C(C)=O.C=C/C=C\C/C(=C\C)COCC.
What is the InChIKey of (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene?
The InChIKey is VHVFWUIFANYARL-OOCLVHEJSA-N. The full InChI is InChI=1S/C13H17NO3.C11H18O/c1-4-6-11(7-5-2)8-12-9-17-13(16)14(12)10(3)15;1-4-7-8-9-11(5-2)10-12-6-3/h4-7,12H,1,8-9H2,2-3H3;4-5,7-8H,1,6,9-10H2,2-3H3/b7-5-,11-6+;8-7-,11-5+/t12-;/m0./s1.
What are the key properties of (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene?
(4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene has a molecular weight of 401.55 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,3-oxazolidin-2-one;(3Z,6E)-6-(ethoxymethyl)octa-1,3,6-triene is sourced from PubChem (CID 143125345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).