methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate

C15H24O3 — CID 22074103

IUPACmethyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC2C(C)(C)CCCC2(C)CC1=O
InChIInChI=1S/C15H24O3/c1-14(2)6-5-7-15(3)9-11(16)10(8-12(14)15)13(17)18-4/h10,12H,5-9H2,1-4H3
InChIKeyLMXPWQVUJXWFNR-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds1

About methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate

methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 22074103) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID22074103
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC2C(C)(C)CCCC2(C)CC1=O
InChIInChI=1S/C15H24O3/c1-14(2)6-5-7-15(3)9-11(16)10(8-12(14)15)13(17)18-4/h10,12H,5-9H2,1-4H3
InChIKeyLMXPWQVUJXWFNR-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate (CID 22074103) is methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate is COC(=O)C1CC2C(C)(C)CCCC2(C)CC1=O.
What is the InChIKey of methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is LMXPWQVUJXWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)6-5-7-15(3)9-11(16)10(8-12(14)15)13(17)18-4/h10,12H,5-9H2,1-4H3.
What are the key properties of methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate?
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 22074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).