ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde

C20H28O — CID 144776351

IUPACethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde
SMILESC=C(/C=C\C=C(/C)C(C)(C)C)c1cccc(C=O)c1.CC
InChIInChI=1S/C18H22O.C2H6/c1-14(8-6-9-15(2)18(3,4)5)17-11-7-10-16(12-17)13-19;1-2/h6-13H,1H2,2-5H3;1-2H3/b8-6-,15-9+;
InChIKeyJJXMXNJRGWKWJH-JBRUHATBSA-N
MW284.44 g/mol
LogP6.09
Rot. Bonds4

About ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde

ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde (PubChem CID 144776351) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde.

Molecular Properties

Compound Nameethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde
PubChem CID144776351
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Nameethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde
SMILESC=C(/C=C\C=C(/C)C(C)(C)C)c1cccc(C=O)c1.CC
InChIInChI=1S/C18H22O.C2H6/c1-14(8-6-9-15(2)18(3,4)5)17-11-7-10-16(12-17)13-19;1-2/h6-13H,1H2,2-5H3;1-2H3/b8-6-,15-9+;
InChIKeyJJXMXNJRGWKWJH-JBRUHATBSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 56.09
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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Related Compounds

3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
3-formylbenzoic acid;methanol
CID 142242456
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[(1Z)-buta-1,3-dienyl]benzaldehyde
CID 45083985
3-formylbenzoyl iodide
CID 88830571
3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
CID 115024778
ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine
CID 145022260
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[(3-acetylphenyl)-(3-formylphenyl)phosphanyl]benzaldehyde
CID 146390057
1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene
CID 153358838
1-buta-1,3-dien-2-yl-3-ethenylbenzene
CID 173466216
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde?
The IUPAC name of ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde (CID 144776351) is ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde.
What is the SMILES notation for ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde?
The canonical SMILES for ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde is C=C(/C=C\C=C(/C)C(C)(C)C)c1cccc(C=O)c1.CC.
What is the InChIKey of ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde?
The InChIKey is JJXMXNJRGWKWJH-JBRUHATBSA-N. The full InChI is InChI=1S/C18H22O.C2H6/c1-14(8-6-9-15(2)18(3,4)5)17-11-7-10-16(12-17)13-19;1-2/h6-13H,1H2,2-5H3;1-2H3/b8-6-,15-9+;.
What are the key properties of ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde?
ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde has a molecular weight of 284.44 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde is sourced from PubChem (CID 144776351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).