3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

C22H38 — CID 90759575

IUPAC3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCCC1(C(C)C2CCC3CCCC4CCC2C43)CCCCC1
InChIInChI=1S/C22H38/c1-3-22(14-5-4-6-15-22)16(2)19-12-10-17-8-7-9-18-11-13-20(19)21(17)18/h16-21H,3-15H2,1-2H3
InChIKeyZGCOACFDFWPALE-UHFFFAOYSA-N
MW302.55 g/mol
LogP6.84
Rot. Bonds3

About 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene

3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (PubChem CID 90759575) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.

Molecular Properties

Compound Name3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
PubChem CID90759575
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene
SMILESCCC1(C(C)C2CCC3CCCC4CCC2C43)CCCCC1
InChIInChI=1S/C22H38/c1-3-22(14-5-4-6-15-22)16(2)19-12-10-17-8-7-9-18-11-13-20(19)21(17)18/h16-21H,3-15H2,1-2H3
InChIKeyZGCOACFDFWPALE-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The IUPAC name of 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene (CID 90759575) is 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene.
What is the SMILES notation for 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The canonical SMILES for 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is CCC1(C(C)C2CCC3CCCC4CCC2C43)CCCCC1.
What is the InChIKey of 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
The InChIKey is ZGCOACFDFWPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-3-22(14-5-4-6-15-22)16(2)19-12-10-17-8-7-9-18-11-13-20(19)21(17)18/h16-21H,3-15H2,1-2H3.
What are the key properties of 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene?
3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene has a molecular weight of 302.55 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethylcyclohexyl)ethyl]-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylene is sourced from PubChem (CID 90759575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).