(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one

C15H21NO — CID 142238586

IUPAC(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C(\C=C/C)C(=C/C(C)=O)/N=C(\C)CC
InChIInChI=1S/C15H21NO/c1-6-9-14(10-7-2)15(11-13(5)17)16-12(4)8-3/h6-7,9-11H,1,8H2,2-5H3/b10-7-,14-9+,15-11-,16-12+
InChIKeySYDOARKQRKESRG-BZJGWDIKSA-N
MW231.34 g/mol
LogP4.02
Rot. Bonds6

About (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one

(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one (PubChem CID 142238586) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one
PubChem CID142238586
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C(\C=C/C)C(=C/C(C)=O)/N=C(\C)CC
InChIInChI=1S/C15H21NO/c1-6-9-14(10-7-2)15(11-13(5)17)16-12(4)8-3/h6-7,9-11H,1,8H2,2-5H3/b10-7-,14-9+,15-11-,16-12+
InChIKeySYDOARKQRKESRG-BZJGWDIKSA-N
XLogP4.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one?
The IUPAC name of (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one (CID 142238586) is (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one.
What is the SMILES notation for (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one?
The canonical SMILES for (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one is C=C/C=C(\C=C/C)C(=C/C(C)=O)/N=C(\C)CC.
What is the InChIKey of (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one?
The InChIKey is SYDOARKQRKESRG-BZJGWDIKSA-N. The full InChI is InChI=1S/C15H21NO/c1-6-9-14(10-7-2)15(11-13(5)17)16-12(4)8-3/h6-7,9-11H,1,8H2,2-5H3/b10-7-,14-9+,15-11-,16-12+.
What are the key properties of (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one?
(3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one has a molecular weight of 231.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-(butan-2-ylideneamino)-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-2-one is sourced from PubChem (CID 142238586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).