2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal

C19H28O2 — CID 138978094

IUPAC2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
SMILESCCCCC(C=O)(/C=C/c1ccc(OC)cc1)CCCC
InChIInChI=1S/C19H28O2/c1-4-6-13-19(16-20,14-7-5-2)15-12-17-8-10-18(21-3)11-9-17/h8-12,15-16H,4-7,13-14H2,1-3H3/b15-12+
InChIKeyQFBCHSFSWNFICW-NTCAYCPXSA-N
MW288.43 g/mol
LogP5.27
Rot. Bonds10

About 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal

2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal (PubChem CID 138978094) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
PubChem CID138978094
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
SMILESCCCCC(C=O)(/C=C/c1ccc(OC)cc1)CCCC
InChIInChI=1S/C19H28O2/c1-4-6-13-19(16-20,14-7-5-2)15-12-17-8-10-18(21-3)11-9-17/h8-12,15-16H,4-7,13-14H2,1-3H3/b15-12+
InChIKeyQFBCHSFSWNFICW-NTCAYCPXSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
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1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid
CID 68761633
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
1-(3-butoxyprop-1-enyl)-4-methoxybenzene
CID 72750834
tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
CID 102076685
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
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CID 23504206
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CID 102142638

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal?
The IUPAC name of 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal (CID 138978094) is 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal.
What is the SMILES notation for 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal?
The canonical SMILES for 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal is CCCCC(C=O)(/C=C/c1ccc(OC)cc1)CCCC.
What is the InChIKey of 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal?
The InChIKey is QFBCHSFSWNFICW-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-6-13-19(16-20,14-7-5-2)15-12-17-8-10-18(21-3)11-9-17/h8-12,15-16H,4-7,13-14H2,1-3H3/b15-12+.
What are the key properties of 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal?
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal has a molecular weight of 288.43 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal is sourced from PubChem (CID 138978094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).