[4-(4-butylcyclohexen-1-yl)phenyl] butanoate

C20H28O2 — CID 57232993

IUPAC[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
SMILESCCCCC1CC=C(c2ccc(OC(=O)CCC)cc2)CC1
InChIInChI=1S/C20H28O2/c1-3-5-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)6-4-2/h10,12-16H,3-9,11H2,1-2H3
InChIKeyINCVQDBJJITAOS-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.77
Rot. Bonds7

About [4-(4-butylcyclohexen-1-yl)phenyl] butanoate

[4-(4-butylcyclohexen-1-yl)phenyl] butanoate (PubChem CID 57232993) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is [4-(4-butylcyclohexen-1-yl)phenyl] butanoate.

Molecular Properties

Compound Name[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
PubChem CID57232993
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
SMILESCCCCC1CC=C(c2ccc(OC(=O)CCC)cc2)CC1
InChIInChI=1S/C20H28O2/c1-3-5-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)6-4-2/h10,12-16H,3-9,11H2,1-2H3
InChIKeyINCVQDBJJITAOS-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500547
[6-(4-ethylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500605
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
CID 20500645
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
1-(4-butylcyclohexen-1-yl)-4-hexylbenzene
CID 54268995
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexen-1-yl)phenyl] butanoate?
The IUPAC name of [4-(4-butylcyclohexen-1-yl)phenyl] butanoate (CID 57232993) is [4-(4-butylcyclohexen-1-yl)phenyl] butanoate.
What is the SMILES notation for [4-(4-butylcyclohexen-1-yl)phenyl] butanoate?
The canonical SMILES for [4-(4-butylcyclohexen-1-yl)phenyl] butanoate is CCCCC1CC=C(c2ccc(OC(=O)CCC)cc2)CC1.
What is the InChIKey of [4-(4-butylcyclohexen-1-yl)phenyl] butanoate?
The InChIKey is INCVQDBJJITAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-5-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)6-4-2/h10,12-16H,3-9,11H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexen-1-yl)phenyl] butanoate?
[4-(4-butylcyclohexen-1-yl)phenyl] butanoate has a molecular weight of 300.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexen-1-yl)phenyl] butanoate is sourced from PubChem (CID 57232993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).