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

C26H34O — CID 54285744

IUPAC1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCC1CCC(C#CC=CC#Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C26H34O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,19-24H,3-6,9,12,15-18H2,1-2H3
InChIKeyRTYUTWZNPOAWCF-UHFFFAOYSA-N
MW362.56 g/mol
LogP6.77
Rot. Bonds7

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

1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 54285744) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
PubChem CID54285744
Molecular FormulaC26H34O
Molecular Weight362.56 g/mol
Exact Mass362.26
IUPAC Name1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCC1CCC(C#CC=CC#Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C26H34O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,19-24H,3-6,9,12,15-18H2,1-2H3
InChIKeyRTYUTWZNPOAWCF-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.77
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-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
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-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
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene (CID 54285744) is 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene is CCCCCCC1CCC(C#CC=CC#Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is RTYUTWZNPOAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,19-24H,3-6,9,12,15-18H2,1-2H3.
What are the key properties of 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 362.56 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 54285744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).