1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane

C23H42O — CID 19380357

IUPAC1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
SMILESCC/C=C/C1CCC(CCC2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C23H42O/c1-3-5-7-19-24-23-17-15-22(16-18-23)14-13-21-11-9-20(10-12-21)8-6-4-2/h6,8,20-23H,3-5,7,9-19H2,1-2H3/b8-6+
InChIKeyBDJORVDMXTWSNI-SOFGYWHQSA-N
MW334.59 g/mol
LogP7.30
Rot. Bonds10

About 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane

1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane (PubChem CID 19380357) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
PubChem CID19380357
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
SMILESCC/C=C/C1CCC(CCC2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C23H42O/c1-3-5-7-19-24-23-17-15-22(16-18-23)14-13-21-11-9-20(10-12-21)8-6-4-2/h6,8,20-23H,3-5,7,9-19H2,1-2H3/b8-6+
InChIKeyBDJORVDMXTWSNI-SOFGYWHQSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexane
CID 57274061
1-hexoxy-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380514
1-ethoxy-4-[2-(4-hex-1-enylcyclohexyl)ethyl]cyclohexane
CID 57154676
1-[(E)-pent-1-enyl]-4-[2-(4-propoxycyclohexyl)ethyl]cyclohexane
CID 19380399
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-hexoxy-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]cyclohexane
CID 67806291
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
1-ethyl-4-hexoxycyclohexane
CID 142019346
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
heptoxycyclopropane
CID 54099544
1-ethyl-4-[3-(4-heptylcyclohexyl)oxypropyl]cyclohexane
CID 19739160
1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
CID 57181103

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane?
The IUPAC name of 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane (CID 19380357) is 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane is CC/C=C/C1CCC(CCC2CCC(OCCCCC)CC2)CC1.
What is the InChIKey of 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane?
The InChIKey is BDJORVDMXTWSNI-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H42O/c1-3-5-7-19-24-23-17-15-22(16-18-23)14-13-21-11-9-20(10-12-21)8-6-4-2/h6,8,20-23H,3-5,7,9-19H2,1-2H3/b8-6+.
What are the key properties of 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane?
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane has a molecular weight of 334.59 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 19380357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).