[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

C20H30O2 — CID 163011484

IUPAC[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)[C@@H]2C=C(C)CCC2=C1C
InChIInChI=1S/C20H30O2/c1-7-14(5)20(21)22-19-11-17(12(2)3)18-10-13(4)8-9-16(18)15(19)6/h7,10,12,17-19H,8-9,11H2,1-6H3/b14-7-/t17-,18+,19+/m0/s1
InChIKeyCHTNJNLLXNEPBK-IYXPSFJXSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds3

About [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163011484) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID163011484
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)[C@@H]2C=C(C)CCC2=C1C
InChIInChI=1S/C20H30O2/c1-7-14(5)20(21)22-19-11-17(12(2)3)18-10-13(4)8-9-16(18)15(19)6/h7,10,12,17-19H,8-9,11H2,1-6H3/b14-7-/t17-,18+,19+/m0/s1
InChIKeyCHTNJNLLXNEPBK-IYXPSFJXSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 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

Dehydromonacolin K
CID 71315317
Neotussilagolactone
CID 131751132
10-Methylundec-2-en-4-olide
CID 21778197
10-Methyldodec-2-en-4-olide
CID 21778198
Anhydro simvastatin
CID 58855087
Malayenolide C
CID 10527796
(6E,10R,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
CID 15523780
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 71579299
Juvenile hormone I
CID 11197171
(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
CID 166634912
(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 10537444
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 163011484) is [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)[C@@H]2C=C(C)CCC2=C1C.
What is the InChIKey of [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CHTNJNLLXNEPBK-IYXPSFJXSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-14(5)20(21)22-19-11-17(12(2)3)18-10-13(4)8-9-16(18)15(19)6/h7,10,12,17-19H,8-9,11H2,1-6H3/b14-7-/t17-,18+,19+/m0/s1.
What are the key properties of [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163011484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).