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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
trans-(1S,3S)-1-ethyl-3-propan-2-yloxycyclohexane
CID 177191810
2-(cyclopropylamino)-4-(3-ethylcyclohexyl)oxybutan-1-ol
CID 64805454
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
CID 79396137
cis-(1S,3S)-1-ethoxy-3-(2-methylpropyl)cyclohexane
CID 10261806
1-amino-5-(3-ethylcyclohexyl)oxy-2-methylpentan-2-ol
CID 64813602
1-ethyl-3-(5-methylhexan-2-yl)cyclopentane
CID 123613674
3-[2-(3-ethylcyclohexyl)oxyethyl]pyrrolidine
CID 114796060
2-(cyclopropylamino)-3-(3-ethylcyclohexyl)oxy-2-methylpropan-1-ol
CID 64807526
1-(3-methoxycyclohexyl)propan-2-ol
CID 79424348
1-amino-3-(3-ethylcyclohexyl)oxy-2-methylpropan-2-ol
CID 64814015
3-amino-2-(3-ethylcyclohexyl)oxy-5-methylhexan-1-ol
CID 114358302

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).