ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde

C16H20O — CID 142175336

IUPACethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
SMILESC=C/C=C\C(=C/C)c1ccccc1C=O.CC
InChIInChI=1S/C14H14O.C2H6/c1-3-5-8-12(4-2)14-10-7-6-9-13(14)11-15;1-2/h3-11H,1H2,2H3;1-2H3/b8-5-,12-4+;
InChIKeyHSBBPERSUMDYKW-FAAYZYQSSA-N
MW228.33 g/mol
LogP4.67
Rot. Bonds4

About ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde

ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde (PubChem CID 142175336) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
PubChem CID142175336
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Nameethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
SMILESC=C/C=C\C(=C/C)c1ccccc1C=O.CC
InChIInChI=1S/C14H14O.C2H6/c1-3-5-8-12(4-2)14-10-7-6-9-13(14)11-15;1-2/h3-11H,1H2,2H3;1-2H3/b8-5-,12-4+;
InChIKeyHSBBPERSUMDYKW-FAAYZYQSSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde?
The IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde (CID 142175336) is ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde.
What is the SMILES notation for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde?
The canonical SMILES for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde is C=C/C=C\C(=C/C)c1ccccc1C=O.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde?
The InChIKey is HSBBPERSUMDYKW-FAAYZYQSSA-N. The full InChI is InChI=1S/C14H14O.C2H6/c1-3-5-8-12(4-2)14-10-7-6-9-13(14)11-15;1-2/h3-11H,1H2,2H3;1-2H3/b8-5-,12-4+;.
What are the key properties of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde?
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde has a molecular weight of 228.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde is sourced from PubChem (CID 142175336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).