1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane

C22H40O — CID 67898628

IUPAC1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane
SMILESCC/C=C/CCC1CCC(C2CCC(COCCC)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/h5-6,19-22H,3-4,7-18H2,1-2H3/b6-5+
InChIKeyXYDHSUUAHOQVBI-AATRIKPKSA-N
MW320.56 g/mol
LogP6.77
Rot. Bonds9

About 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane

1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane (PubChem CID 67898628) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane
PubChem CID67898628
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane
SMILESCC/C=C/CCC1CCC(C2CCC(COCCC)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/h5-6,19-22H,3-4,7-18H2,1-2H3/b6-5+
InChIKeyXYDHSUUAHOQVBI-AATRIKPKSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
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-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane (CID 67898628) is 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane is CC/C=C/CCC1CCC(C2CCC(COCCC)CC2)CC1.
What is the InChIKey of 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is XYDHSUUAHOQVBI-AATRIKPKSA-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/h5-6,19-22H,3-4,7-18H2,1-2H3/b6-5+.
What are the key properties of 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane?
1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 67898628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).