3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

C20H34 — CID 91349857

IUPAC3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCC(C1CCCCC1)C1CCC2CCCC3CCC1C23
InChIInChI=1S/C20H34/c1-14(15-6-3-2-4-7-15)18-12-10-16-8-5-9-17-11-13-19(18)20(16)17/h14-20H,2-13H2,1H3
InChIKeyOLPBHHIDNFRDQR-UHFFFAOYSA-N
MW274.49 g/mol
LogP6.06
Rot. Bonds2

About 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (PubChem CID 91349857) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.

Molecular Properties

Compound Name3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
PubChem CID91349857
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCC(C1CCCCC1)C1CCC2CCCC3CCC1C23
InChIInChI=1S/C20H34/c1-14(15-6-3-2-4-7-15)18-12-10-16-8-5-9-17-11-13-19(18)20(16)17/h14-20H,2-13H2,1H3
InChIKeyOLPBHHIDNFRDQR-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The IUPAC name of 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (CID 91349857) is 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.
What is the SMILES notation for 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The canonical SMILES for 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is CC(C1CCCCC1)C1CCC2CCCC3CCC1C23.
What is the InChIKey of 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The InChIKey is OLPBHHIDNFRDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34/c1-14(15-6-3-2-4-7-15)18-12-10-16-8-5-9-17-11-13-19(18)20(16)17/h14-20H,2-13H2,1H3.
What are the key properties of 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene has a molecular weight of 274.49 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylethyl)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is sourced from PubChem (CID 91349857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).