1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene

C23H28O — CID 19425017

IUPAC1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCC1CCC(C#C/C=C/C#Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C23H28O/c1-3-9-20-12-14-21(15-13-20)10-7-5-6-8-11-22-16-18-23(19-17-22)24-4-2/h5-6,16-21H,3-4,9,12-15H2,1-2H3/b6-5+
InChIKeyOCPCWPMAQFGETM-AATRIKPKSA-N
MW320.48 g/mol
LogP5.60
Rot. Bonds4

About 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene

1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 19425017) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
PubChem CID19425017
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCC1CCC(C#C/C=C/C#Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C23H28O/c1-3-9-20-12-14-21(15-13-20)10-7-5-6-8-11-22-16-18-23(19-17-22)24-4-2/h5-6,16-21H,3-4,9,12-15H2,1-2H3/b6-5+
InChIKeyOCPCWPMAQFGETM-AATRIKPKSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54568088
1-propyl-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424873
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[(E)-6-(4-ethylcyclohexyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 19424964
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene (CID 19425017) is 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene is CCCC1CCC(C#C/C=C/C#Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is OCPCWPMAQFGETM-AATRIKPKSA-N. The full InChI is InChI=1S/C23H28O/c1-3-9-20-12-14-21(15-13-20)10-7-5-6-8-11-22-16-18-23(19-17-22)24-4-2/h5-6,16-21H,3-4,9,12-15H2,1-2H3/b6-5+.
What are the key properties of 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 320.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 19425017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).