methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

C25H42O4 — CID 162957806

IUPACmethyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C(C)C
InChIInChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3
InChIKeyLKEDBIJRCHKPBF-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.94
Rot. Bonds8

About methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 162957806) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID162957806
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namemethyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C(C)C
InChIInChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3
InChIKeyLKEDBIJRCHKPBF-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (CID 162957806) is methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is COC(=O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C(C)C.
What is the InChIKey of methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is LKEDBIJRCHKPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3.
What are the key properties of methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 406.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).