1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

C21H36O2 — CID 67898910

IUPAC1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(CO/C=C\CC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3/b15-5-
InChIKeyBIRMFWWKKKWCPZ-WCSRMQSCSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds9

About 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (PubChem CID 67898910) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
PubChem CID67898910
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(CO/C=C\CC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3/b15-5-
InChIKeyBIRMFWWKKKWCPZ-WCSRMQSCSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Fluoropropyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 54120049
1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
CID 126727581
1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 135161125
1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 143291789
1-[[(1Z,3E,6E)-1,2-difluoro-7-methoxyhepta-1,3,6-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 144258096
1-Prop-2-enoxy-4-(4-propylcyclohexyl)cyclohexane
CID 13955128
1-Butyl-4-(4-prop-2-enoxycyclohexyl)cyclohexane
CID 13955129
1-Pentyl-4-(4-prop-2-enoxycyclohexyl)cyclohexane
CID 13955130
1-Butyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 15001781
1-(2-Prop-2-enoxyethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18649539
1-(Prop-2-enoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18649540
1-Hexyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 19800691

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (CID 67898910) is 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is C=CCOCC1CCC(C2CCC(CO/C=C\CC)CC2)CC1.
What is the InChIKey of 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is BIRMFWWKKKWCPZ-WCSRMQSCSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3/b15-5-.
What are the key properties of 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 320.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-but-1-enoxy]methyl]-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 67898910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).