1-ethyl-4-(4-octoxycyclohexyl)cyclohexane

C22H42O — CID 18605379

IUPAC1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C22H42O/c1-3-5-6-7-8-9-18-23-22-16-14-21(15-17-22)20-12-10-19(4-2)11-13-20/h19-22H,3-18H2,1-2H3
InChIKeyAONYXNDFJLZOMG-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.14
Rot. Bonds10

About 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane

1-ethyl-4-(4-octoxycyclohexyl)cyclohexane (PubChem CID 18605379) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
PubChem CID18605379
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C22H42O/c1-3-5-6-7-8-9-18-23-22-16-14-21(15-17-22)20-12-10-19(4-2)11-13-20/h19-22H,3-18H2,1-2H3
InChIKeyAONYXNDFJLZOMG-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-hexoxycyclohexane
CID 142019346
heptoxycyclopropane
CID 54099544
1-ethyl-4-[3-(4-heptylcyclohexyl)oxypropyl]cyclohexane
CID 19739160
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
(2R,7R)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57303967
(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70506704
1-ethoxy-4-hexoxycyclohexane
CID 147022477
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
CID 59498876

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane?
The IUPAC name of 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane (CID 18605379) is 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane is CCCCCCCCOC1CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane?
The InChIKey is AONYXNDFJLZOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-3-5-6-7-8-9-18-23-22-16-14-21(15-17-22)20-12-10-19(4-2)11-13-20/h19-22H,3-18H2,1-2H3.
What are the key properties of 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane?
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane has a molecular weight of 322.58 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-octoxycyclohexyl)cyclohexane is sourced from PubChem (CID 18605379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).