ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate

C22H40O2 — CID 58667500

IUPACethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C22H40O2/c1-7-24-20(23)15-16(2)9-11-18-17(3)10-12-19-21(4,5)13-8-14-22(18,19)6/h16-19H,7-15H2,1-6H3
InChIKeyGYEXMJYMXHOUEH-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.23
Rot. Bonds6

About ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate

ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate (PubChem CID 58667500) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
PubChem CID58667500
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nameethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C22H40O2/c1-7-24-20(23)15-16(2)9-11-18-17(3)10-12-19-21(4,5)13-8-14-22(18,19)6/h16-19H,7-15H2,1-6H3
InChIKeyGYEXMJYMXHOUEH-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate with MolForge

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Related Compounds

(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
CID 67614500
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
(6S)-8-[(1R,2S,4bR,10aR)-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-6-methyloctan-2-one
CID 91752443
(1S,2R,4bR,10aR)-1-[(3S)-3,7-dimethylnonyl]-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 91752429
[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
CID 166980234
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
methyl 5-[(1R,2R,8aS)-2,5,5,8a-tetramethyl-1,2,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 91747395

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate?
The IUPAC name of ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate (CID 58667500) is ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate is CCOC(=O)CC(C)CCC1C(C)CCC2C(C)(C)CCCC12C.
What is the InChIKey of ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate?
The InChIKey is GYEXMJYMXHOUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-7-24-20(23)15-16(2)9-11-18-17(3)10-12-19-21(4,5)13-8-14-22(18,19)6/h16-19H,7-15H2,1-6H3.
What are the key properties of ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate?
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate has a molecular weight of 336.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate is sourced from PubChem (CID 58667500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).