1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane

C21H36O — CID 54280459

IUPAC1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
SMILESC=CCCOC1CCC(C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3
InChIKeyRQLBDDJYEABNIZ-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.30
Rot. Bonds8

About 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane

1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane (PubChem CID 54280459) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
PubChem CID54280459
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
SMILESC=CCCOC1CCC(C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3
InChIKeyRQLBDDJYEABNIZ-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.30
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-[(E)-pent-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19380462
1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
CID 57181103
1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
CID 59498876
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
1-[(E)-pent-1-enyl]-4-[2-(4-propoxycyclohexyl)ethyl]cyclohexane
CID 19380399
1-hexoxy-4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexane
CID 57274061
1-but-3-enyl-4-[(E)-pent-1-enyl]cyclohexane
CID 140650697
1-but-3-enyl-4-pent-1-enylcyclohexane
CID 123985466
1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 59498857
1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414741
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
but-3-enoxycyclobutane
CID 130057115

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane (CID 54280459) is 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane is C=CCCOC1CCC(C2CCC(C=CCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The InChIKey is RQLBDDJYEABNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3.
What are the key properties of 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane?
1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane has a molecular weight of 304.52 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 54280459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).