1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

C22H40O — CID 19800691

IUPAC1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(CCCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-4-2/h4,19-22H,2-3,5-18H2,1H3
InChIKeyBETONRAHBAVGAF-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.77
Rot. Bonds10

About 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (PubChem CID 19800691) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
PubChem CID19800691
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(CCCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-4-2/h4,19-22H,2-3,5-18H2,1H3
InChIKeyBETONRAHBAVGAF-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.77
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (CID 19800691) is 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is C=CCOCC1CCC(C2CCC(CCCCCC)CC2)CC1.
What is the InChIKey of 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is BETONRAHBAVGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-3-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-4-2/h4,19-22H,2-3,5-18H2,1H3.
What are the key properties of 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19800691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).