4-(4-pentylcyclohexyl)butan-2-yloxybenzene

C21H34O — CID 70114949

IUPAC4-(4-pentylcyclohexyl)butan-2-yloxybenzene
SMILESCCCCCC1CCC(CCC(C)Oc2ccccc2)CC1
InChIInChI=1S/C21H34O/c1-3-4-6-9-19-14-16-20(17-15-19)13-12-18(2)22-21-10-7-5-8-11-21/h5,7-8,10-11,18-20H,3-4,6,9,12-17H2,1-2H3
InChIKeyJEOTVLCEULVCGN-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.62
Rot. Bonds9

About 4-(4-pentylcyclohexyl)butan-2-yloxybenzene

4-(4-pentylcyclohexyl)butan-2-yloxybenzene (PubChem CID 70114949) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 4-(4-pentylcyclohexyl)butan-2-yloxybenzene.

Molecular Properties

Compound Name4-(4-pentylcyclohexyl)butan-2-yloxybenzene
PubChem CID70114949
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name4-(4-pentylcyclohexyl)butan-2-yloxybenzene
SMILESCCCCCC1CCC(CCC(C)Oc2ccccc2)CC1
InChIInChI=1S/C21H34O/c1-3-4-6-9-19-14-16-20(17-15-19)13-12-18(2)22-21-10-7-5-8-11-21/h5,7-8,10-11,18-20H,3-4,6,9,12-17H2,1-2H3
InChIKeyJEOTVLCEULVCGN-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.62
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

decan-2-yloxybenzene
CID 12838331
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660
5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
CID 67613930
1-nonoxypropan-2-yloxybenzene
CID 154296421
4-(4-ethylcyclohexyl)butoxybenzene
CID 144750158
undecan-6-yloxybenzene
CID 130316504
hexane;pentylcyclopropane
CID 159592467
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylcyclohexyl)butan-2-yloxybenzene?
The IUPAC name of 4-(4-pentylcyclohexyl)butan-2-yloxybenzene (CID 70114949) is 4-(4-pentylcyclohexyl)butan-2-yloxybenzene.
What is the SMILES notation for 4-(4-pentylcyclohexyl)butan-2-yloxybenzene?
The canonical SMILES for 4-(4-pentylcyclohexyl)butan-2-yloxybenzene is CCCCCC1CCC(CCC(C)Oc2ccccc2)CC1.
What is the InChIKey of 4-(4-pentylcyclohexyl)butan-2-yloxybenzene?
The InChIKey is JEOTVLCEULVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-3-4-6-9-19-14-16-20(17-15-19)13-12-18(2)22-21-10-7-5-8-11-21/h5,7-8,10-11,18-20H,3-4,6,9,12-17H2,1-2H3.
What are the key properties of 4-(4-pentylcyclohexyl)butan-2-yloxybenzene?
4-(4-pentylcyclohexyl)butan-2-yloxybenzene has a molecular weight of 302.50 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylcyclohexyl)butan-2-yloxybenzene is sourced from PubChem (CID 70114949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).