1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane

C23H42O — CID 70371952

IUPAC1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane
SMILESCC/C=C/OC1CCCC(C2CCC(CCCCCCC)CC2)C1
InChIInChI=1S/C23H42O/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)22-12-10-13-23(19-22)24-18-6-4-2/h6,18,20-23H,3-5,7-17,19H2,1-2H3/b18-6+
InChIKeyBXCDUGUWWGFSQU-NGYBGAFCSA-N
MW334.59 g/mol
LogP7.65
Rot. Bonds10

About 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane

1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane (PubChem CID 70371952) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane
PubChem CID70371952
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane
SMILESCC/C=C/OC1CCCC(C2CCC(CCCCCCC)CC2)C1
InChIInChI=1S/C23H42O/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)22-12-10-13-23(19-22)24-18-6-4-2/h6,18,20-23H,3-5,7-17,19H2,1-2H3/b18-6+
InChIKeyBXCDUGUWWGFSQU-NGYBGAFCSA-N
XLogP7.65
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 ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-4-[3-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane
CID 70371948
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
[3-(4-pentylcyclohexyl)cyclohexyl] acetate
CID 23040988
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane (CID 70371952) is 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane is CC/C=C/OC1CCCC(C2CCC(CCCCCCC)CC2)C1.
What is the InChIKey of 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane?
The InChIKey is BXCDUGUWWGFSQU-NGYBGAFCSA-N. The full InChI is InChI=1S/C23H42O/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)22-12-10-13-23(19-22)24-18-6-4-2/h6,18,20-23H,3-5,7-17,19H2,1-2H3/b18-6+.
What are the key properties of 1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane?
1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane has a molecular weight of 334.59 g/mol, XLogP of 7.65, 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-enoxy]-3-(4-heptylcyclohexyl)cyclohexane is sourced from PubChem (CID 70371952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).