1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane

C22H40O — CID 19800711

IUPAC1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane
SMILESC=CCOC(C)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-4-6-7-8-19-9-11-21(12-10-19)22-15-13-20(14-16-22)18(3)23-17-5-2/h5,18-22H,2,4,6-17H2,1,3H3
InChIKeyBSIODRVRIHVPJJ-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.77
Rot. Bonds9

About 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane

1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane (PubChem CID 19800711) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane
PubChem CID19800711
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane
SMILESC=CCOC(C)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-4-6-7-8-19-9-11-21(12-10-19)22-15-13-20(14-16-22)18(3)23-17-5-2/h5,18-22H,2,4,6-17H2,1,3H3
InChIKeyBSIODRVRIHVPJJ-UHFFFAOYSA-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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Related Compounds

1-(1-prop-2-enoxyethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 67853298
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 22375166
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
2-ethenyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 58620646
1-ethenyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886323
hexane;pentylcyclopropane
CID 159592467
1-ethenyl-4-[4-(1-ethoxyethyl)cyclohexyl]cyclohexane
CID 91361324

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane (CID 19800711) is 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane is C=CCOC(C)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane?
The InChIKey is BSIODRVRIHVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-4-6-7-8-19-9-11-21(12-10-19)22-15-13-20(14-16-22)18(3)23-17-5-2/h5,18-22H,2,4,6-17H2,1,3H3.
What are the key properties of 1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane?
1-pentyl-4-[4-(1-prop-2-enoxyethyl)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-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).