2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal

C12H14O2 — CID 142465216

IUPAC2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal
SMILESC=C/C=C(\C=C/C)C(=C)OC(=C)C=O
InChIInChI=1S/C12H14O2/c1-5-7-12(8-6-2)11(4)14-10(3)9-13/h5-9H,1,3-4H2,2H3/b8-6-,12-7+
InChIKeyJTCIIILPXUUWMA-LQNKLOEDSA-N
MW190.24 g/mol
LogP2.92
Rot. Bonds6

About 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal

2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal (PubChem CID 142465216) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal.

Molecular Properties

Compound Name2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal
PubChem CID142465216
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal
SMILESC=C/C=C(\C=C/C)C(=C)OC(=C)C=O
InChIInChI=1S/C12H14O2/c1-5-7-12(8-6-2)11(4)14-10(3)9-13/h5-9H,1,3-4H2,2H3/b8-6-,12-7+
InChIKeyJTCIIILPXUUWMA-LQNKLOEDSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal?
The IUPAC name of 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal (CID 142465216) is 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal.
What is the SMILES notation for 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal?
The canonical SMILES for 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal is C=C/C=C(\C=C/C)C(=C)OC(=C)C=O.
What is the InChIKey of 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal?
The InChIKey is JTCIIILPXUUWMA-LQNKLOEDSA-N. The full InChI is InChI=1S/C12H14O2/c1-5-7-12(8-6-2)11(4)14-10(3)9-13/h5-9H,1,3-4H2,2H3/b8-6-,12-7+.
What are the key properties of 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal?
2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal has a molecular weight of 190.24 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]oxyprop-2-enal is sourced from PubChem (CID 142465216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).