1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane

C25H40O — CID 54541006

IUPAC1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
SMILESCCCCC1CCC(C=CC#CC=CC2CCC(OCCC)CC2)CC1
InChIInChI=1S/C25H40O/c1-3-5-10-22-13-15-23(16-14-22)11-8-6-7-9-12-24-17-19-25(20-18-24)26-21-4-2/h8-9,11-12,22-25H,3-5,10,13-21H2,1-2H3
InChIKeyZDEWWNOIJFLMIC-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.08
Rot. Bonds8

About 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane

1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane (PubChem CID 54541006) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
PubChem CID54541006
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
SMILESCCCCC1CCC(C=CC#CC=CC2CCC(OCCC)CC2)CC1
InChIInChI=1S/C25H40O/c1-3-5-10-22-13-15-23(16-14-22)11-8-6-7-9-12-24-17-19-25(20-18-24)26-21-4-2/h8-9,11-12,22-25H,3-5,10,13-21H2,1-2H3
InChIKeyZDEWWNOIJFLMIC-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.08
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-[(E)-pent-1-enyl]-4-[2-(4-propoxycyclohexyl)ethyl]cyclohexane
CID 19380399
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
1-hexoxy-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380514
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
CID 19380357
1-hexoxy-4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexane
CID 57274061
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
1-prop-1-enyl-4-propoxycyclohexane
CID 54480397
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
1-ethoxy-4-[2-(4-hex-1-enylcyclohexyl)ethyl]cyclohexane
CID 57154676

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane?
The IUPAC name of 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane (CID 54541006) is 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane is CCCCC1CCC(C=CC#CC=CC2CCC(OCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane?
The InChIKey is ZDEWWNOIJFLMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O/c1-3-5-10-22-13-15-23(16-14-22)11-8-6-7-9-12-24-17-19-25(20-18-24)26-21-4-2/h8-9,11-12,22-25H,3-5,10,13-21H2,1-2H3.
What are the key properties of 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane?
1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane has a molecular weight of 356.59 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane is sourced from PubChem (CID 54541006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).