1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene

C21H32O — CID 57220196

IUPAC1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(C2=CCC(CC)CC2)cc1
InChIInChI=1S/C21H32O/c1-3-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(4-2)10-12-19/h11,13-16,18H,3-10,12,17H2,1-2H3
InChIKeyCINZHYMIWQLFKA-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.63
Rot. Bonds9

About 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene

1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene (PubChem CID 57220196) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
PubChem CID57220196
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
SMILESCCCCCCCOc1ccc(C2=CCC(CC)CC2)cc1
InChIInChI=1S/C21H32O/c1-3-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(4-2)10-12-19/h11,13-16,18H,3-10,12,17H2,1-2H3
InChIKeyCINZHYMIWQLFKA-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-(4-ethylcyclohexen-1-yl)-4-heptylbenzene
CID 54014860
1-butoxy-4-(4-methylcyclohexen-1-yl)benzene
CID 4306080
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
2-hexoxy-6-(4-methylcyclohexen-1-yl)naphthalene
CID 20500667
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene?
The IUPAC name of 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene (CID 57220196) is 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene.
What is the SMILES notation for 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene?
The canonical SMILES for 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene is CCCCCCCOc1ccc(C2=CCC(CC)CC2)cc1.
What is the InChIKey of 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene?
The InChIKey is CINZHYMIWQLFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-3-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(4-2)10-12-19/h11,13-16,18H,3-10,12,17H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene?
1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene has a molecular weight of 300.49 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene is sourced from PubChem (CID 57220196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).