4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal

C21H24O2 — CID 139608609

IUPAC4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
SMILESCC(C)(C=CC=O)CCCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H24O2/c1-21(2,15-8-16-22)14-7-10-18-9-6-13-20(17-18)23-19-11-4-3-5-12-19/h3-6,8-9,11-13,15-17H,7,10,14H2,1-2H3
InChIKeyFFAGLLWKRYCFNH-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.58
Rot. Bonds8

About 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal

4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal (PubChem CID 139608609) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal.

Molecular Properties

Compound Name4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
PubChem CID139608609
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
SMILESCC(C)(C=CC=O)CCCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H24O2/c1-21(2,15-8-16-22)14-7-10-18-9-6-13-20(17-18)23-19-11-4-3-5-12-19/h3-6,8-9,11-13,15-17H,7,10,14H2,1-2H3
InChIKeyFFAGLLWKRYCFNH-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
CID 126640524
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal?
The IUPAC name of 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal (CID 139608609) is 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal.
What is the SMILES notation for 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal?
The canonical SMILES for 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal is CC(C)(C=CC=O)CCCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal?
The InChIKey is FFAGLLWKRYCFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-21(2,15-8-16-22)14-7-10-18-9-6-13-20(17-18)23-19-11-4-3-5-12-19/h3-6,8-9,11-13,15-17H,7,10,14H2,1-2H3.
What are the key properties of 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal?
4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal has a molecular weight of 308.42 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal is sourced from PubChem (CID 139608609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).