1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene

C23H32O — CID 19984114

IUPAC1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C23H32O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h11,15-18,20H,3-10,12,19H2,1-2H3
InChIKeyGIVLWNZEJAVPIP-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.52
Rot. Bonds8

About 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene

1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene (PubChem CID 19984114) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
PubChem CID19984114
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Name1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C23H32O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h11,15-18,20H,3-10,12,19H2,1-2H3
InChIKeyGIVLWNZEJAVPIP-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 70382598
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene (CID 19984114) is 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene is CCCCCC1CC=C(C#Cc2ccc(OCCCC)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene?
The InChIKey is GIVLWNZEJAVPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h11,15-18,20H,3-10,12,19H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene?
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene has a molecular weight of 324.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene is sourced from PubChem (CID 19984114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).