(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene

C16H28 — CID 162292694

IUPAC(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCCC1C(C)CC2C[C@@H]3CCCC[C@@H]3CC21
InChIInChI=1S/C16H28/c1-3-15-11(2)8-14-9-12-6-4-5-7-13(12)10-16(14)15/h11-16H,3-10H2,1-2H3/t11?,12-,13+,14?,15?,16?/m0/s1
InChIKeyBIXSTVDSADXFIU-LTJIUFDJSA-N
MW220.40 g/mol
LogP4.89
Rot. Bonds1

About (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene

(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (PubChem CID 162292694) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
PubChem CID162292694
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCCC1C(C)CC2C[C@@H]3CCCC[C@@H]3CC21
InChIInChI=1S/C16H28/c1-3-15-11(2)8-14-9-12-6-4-5-7-13(12)10-16(14)15/h11-16H,3-10H2,1-2H3/t11?,12-,13+,14?,15?,16?/m0/s1
InChIKeyBIXSTVDSADXFIU-LTJIUFDJSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene with MolForge

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Related Compounds

1-ethyl-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 147174204
2-ethyl-3-methylbicyclo[5.1.0]octane
CID 123245029
(7S)-7-ethyl-2-methylbicyclo[2.2.1]heptane
CID 144532112
ethane;2-ethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143769708
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
2-ethyl-1-(5-ethyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclopentane
CID 161039599
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
3-ethyltricyclo[4.3.1.12,5]undecane
CID 163995336
ethane;1-ethyl-2-methyl-7-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 91264687
2-[3-[3-(3-ethylcyclobutyl)cyclopentyl]cyclobutyl]bicyclo[2.1.0]pentane
CID 148989038

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (CID 162292694) is (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is CCC1C(C)CC2C[C@@H]3CCCC[C@@H]3CC21.
What is the InChIKey of (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is BIXSTVDSADXFIU-LTJIUFDJSA-N. The full InChI is InChI=1S/C16H28/c1-3-15-11(2)8-14-9-12-6-4-5-7-13(12)10-16(14)15/h11-16H,3-10H2,1-2H3/t11?,12-,13+,14?,15?,16?/m0/s1.
What are the key properties of (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
(4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 220.40 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-ethyl-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 162292694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).