1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane

C20H36O — CID 57032891

IUPAC1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
SMILESCC=CCC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C20H36O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,5,17-20H,4,6-16H2,1-2H3
InChIKeySKJLSDLNXFMWKM-UHFFFAOYSA-N
MW292.51 g/mol
LogP6.13
Rot. Bonds7

About 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane

1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane (PubChem CID 57032891) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
PubChem CID57032891
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
SMILESCC=CCC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C20H36O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,5,17-20H,4,6-16H2,1-2H3
InChIKeySKJLSDLNXFMWKM-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.13
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-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
CID 19695409
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane?
The IUPAC name of 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane (CID 57032891) is 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane is CC=CCC1CCC(C2CCC(OCCCC)CC2)CC1.
What is the InChIKey of 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane?
The InChIKey is SKJLSDLNXFMWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,5,17-20H,4,6-16H2,1-2H3.
What are the key properties of 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane?
1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane has a molecular weight of 292.51 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane is sourced from PubChem (CID 57032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).