ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde

C15H18O — CID 142005838

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
SMILESC=C/C=C(\C=C)c1ccc(C=O)cc1.CC
InChIInChI=1S/C13H12O.C2H6/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13;1-2/h3-10H,1-2H2;1-2H3/b12-5+;
InChIKeyRNXLYGDTKQUDPW-NKPNRJPBSA-N
MW214.31 g/mol
LogP4.28
Rot. Bonds4

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde (PubChem CID 142005838) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
PubChem CID142005838
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
SMILESC=C/C=C(\C=C)c1ccc(C=O)cc1.CC
InChIInChI=1S/C13H12O.C2H6/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13;1-2/h3-10H,1-2H2;1-2H3/b12-5+;
InChIKeyRNXLYGDTKQUDPW-NKPNRJPBSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 54.28
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

ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889
1-ethenyl-4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methoxymethyl]benzene
CID 142340198
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde
CID 144675067
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
CID 174096421
(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane
CID 145297615
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
ethane;methyl 4-formylbenzoate
CID 91069506

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde (CID 142005838) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde is C=C/C=C(\C=C)c1ccc(C=O)cc1.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde?
The InChIKey is RNXLYGDTKQUDPW-NKPNRJPBSA-N. The full InChI is InChI=1S/C13H12O.C2H6/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13;1-2/h3-10H,1-2H2;1-2H3/b12-5+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde has a molecular weight of 214.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde is sourced from PubChem (CID 142005838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).