trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane

C19H36O2 — CID 139373417

IUPACtrans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane
SMILESCC[C@H]1CCC[C@H](OCCC(C)C2CCC(OC)CC2)C1
InChIInChI=1S/C19H36O2/c1-4-16-6-5-7-19(14-16)21-13-12-15(2)17-8-10-18(20-3)11-9-17/h15-19H,4-14H2,1-3H3/t15?,16-,17?,18?,19-/m0/s1
InChIKeyXXCNUALFAODNDR-LFPSKQJTSA-N
MW296.50 g/mol
LogP5.20
Rot. Bonds7

About trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane

trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane (PubChem CID 139373417) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane.

Molecular Properties

Compound Nametrans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane
PubChem CID139373417
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nametrans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane
SMILESCC[C@H]1CCC[C@H](OCCC(C)C2CCC(OC)CC2)C1
InChIInChI=1S/C19H36O2/c1-4-16-6-5-7-19(14-16)21-13-12-15(2)17-8-10-18(20-3)11-9-17/h15-19H,4-14H2,1-3H3/t15?,16-,17?,18?,19-/m0/s1
InChIKeyXXCNUALFAODNDR-LFPSKQJTSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane?
The IUPAC name of trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane (CID 139373417) is trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane.
What is the SMILES notation for trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane?
The canonical SMILES for trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane is CC[C@H]1CCC[C@H](OCCC(C)C2CCC(OC)CC2)C1.
What is the InChIKey of trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane?
The InChIKey is XXCNUALFAODNDR-LFPSKQJTSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-16-6-5-7-19(14-16)21-13-12-15(2)17-8-10-18(20-3)11-9-17/h15-19H,4-14H2,1-3H3/t15?,16-,17?,18?,19-/m0/s1.
What are the key properties of trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane?
trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane has a molecular weight of 296.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane is sourced from PubChem (CID 139373417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).