methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate

C22H38O3 — CID 163067793

IUPACmethyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)(OC)C=CC2C(C)(C)CCCC21C
InChIInChI=1S/C22H38O3/c1-16(15-19(23)24-6)9-10-18-21(4)13-8-12-20(2,3)17(21)11-14-22(18,5)25-7/h11,14,16-18H,8-10,12-13,15H2,1-7H3
InChIKeyGLCPAKRBJQFMMZ-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.39
Rot. Bonds6

About methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate

methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate (PubChem CID 163067793) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
PubChem CID163067793
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Namemethyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)(OC)C=CC2C(C)(C)CCCC21C
InChIInChI=1S/C22H38O3/c1-16(15-19(23)24-6)9-10-18-21(4)13-8-12-20(2,3)17(21)11-14-22(18,5)25-7/h11,14,16-18H,8-10,12-13,15H2,1-7H3
InChIKeyGLCPAKRBJQFMMZ-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The IUPAC name of methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate (CID 163067793) is methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The canonical SMILES for methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate is COC(=O)CC(C)CCC1C(C)(OC)C=CC2C(C)(C)CCCC21C.
What is the InChIKey of methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The InChIKey is GLCPAKRBJQFMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-16(15-19(23)24-6)9-10-18-21(4)13-8-12-20(2,3)17(21)11-14-22(18,5)25-7/h11,14,16-18H,8-10,12-13,15H2,1-7H3.
What are the key properties of methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate has a molecular weight of 350.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate is sourced from PubChem (CID 163067793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).