1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene

C22H30O — CID 19984620

IUPAC1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
SMILESCCCCCC1CC=C(C#Cc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C22H30O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h10,14-17,19H,3-9,11,18H2,1-2H3
InChIKeyGGJCFQMXHSAXFW-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.13
Rot. Bonds7

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

1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene (PubChem CID 19984620) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene.

Molecular Properties

Compound Name1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
PubChem CID19984620
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
SMILESCCCCCC1CC=C(C#Cc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C22H30O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h10,14-17,19H,3-9,11,18H2,1-2H3
InChIKeyGGJCFQMXHSAXFW-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.13
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-propoxybenzene
CID 19983735
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
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-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene?
The IUPAC name of 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene (CID 19984620) is 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene.
What is the SMILES notation for 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene?
The canonical SMILES for 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene is CCCCCC1CC=C(C#Cc2ccc(OCCC)cc2)CC1.
What is the InChIKey of 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene?
The InChIKey is GGJCFQMXHSAXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h10,14-17,19H,3-9,11,18H2,1-2H3.
What are the key properties of 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene?
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene has a molecular weight of 310.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene is sourced from PubChem (CID 19984620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).