1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene

C21H34O — CID 139691896

IUPAC1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
SMILESCCCCC1CCC(C(C)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C21H34O/c1-4-6-7-18-8-12-20(13-9-18)17(3)16-19-10-14-21(15-11-19)22-5-2/h10-11,14-15,17-18,20H,4-9,12-13,16H2,1-3H3
InChIKeyYZEIEATURZGEIP-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.26
Rot. Bonds8

About 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene

1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene (PubChem CID 139691896) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
PubChem CID139691896
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
SMILESCCCCC1CCC(C(C)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C21H34O/c1-4-6-7-18-8-12-20(13-9-18)17(3)16-19-10-14-21(15-11-19)22-5-2/h10-11,14-15,17-18,20H,4-9,12-13,16H2,1-3H3
InChIKeyYZEIEATURZGEIP-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene (CID 139691896) is 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene is CCCCC1CCC(C(C)Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene?
The InChIKey is YZEIEATURZGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-4-6-7-18-8-12-20(13-9-18)17(3)16-19-10-14-21(15-11-19)22-5-2/h10-11,14-15,17-18,20H,4-9,12-13,16H2,1-3H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene?
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene has a molecular weight of 302.50 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene is sourced from PubChem (CID 139691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).