3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene

C22H28 — CID 171601669

IUPAC3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cccc(C(CC)CC(C)c2ccc3c(c2)CC3)c1
InChIInChI=1S/C22H28/c1-4-17-7-6-8-21(14-17)18(5-2)13-16(3)20-11-9-19-10-12-22(19)15-20/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3
InChIKeyFCYXFIABMBVDPQ-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.03
Rot. Bonds6

About 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 171601669) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID171601669
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cccc(C(CC)CC(C)c2ccc3c(c2)CC3)c1
InChIInChI=1S/C22H28/c1-4-17-7-6-8-21(14-17)18(5-2)13-16(3)20-11-9-19-10-12-22(19)15-20/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3
InChIKeyFCYXFIABMBVDPQ-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-dihydro-1H-inden-5-yl-(3-ethylphenyl)methanamine
CID 105018656
1-butan-2-yl-3-ethylbenzene
CID 528681
1-(2,3-dihydro-1H-inden-5-yl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018724
5-(5,6,7,8-tetrahydronaphthalen-2-yl)heptane-2,3-diol
CID 83931813
1-ethyl-3-(1-phenylpropan-2-yl)benzene
CID 91139007
3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 170686978
2-(3-ethylphenyl)-4-methylpentan-1-amine
CID 166737218
2-(3-ethylphenyl)-N-methylpropan-1-amine
CID 105425624
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
(3-pentan-3-ylphenyl)methanesulfonyl chloride
CID 84710323

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 171601669) is 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene is CCc1cccc(C(CC)CC(C)c2ccc3c(c2)CC3)c1.
What is the InChIKey of 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is FCYXFIABMBVDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-4-17-7-6-8-21(14-17)18(5-2)13-16(3)20-11-9-19-10-12-22(19)15-20/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3.
What are the key properties of 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 292.47 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 171601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).