methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate

C31H64O7 — CID 159985439

IUPACmethane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESC.C.C.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C23H32O7.8CH4/c1-12-13-5-6-14(11-13)16(12)17-18(20(26)29-19(17)25)23(3,21(27)28-4)10-9-22(2)8-7-15(24)30-22;;;;;;;;/h12-14,16-18H,5-11H2,1-4H3;8*1H4
InChIKeyOGGUJDBCBYBARK-UHFFFAOYSA-N
MW548.85 g/mol
LogP8.13
Rot. Bonds6

About methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate

methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate (PubChem CID 159985439) has the molecular formula C31H64O7 and a molecular weight of 548.85 g/mol. Its IUPAC name is methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate
PubChem CID159985439
Molecular FormulaC31H64O7
Molecular Weight548.85 g/mol
Exact Mass548.47
IUPAC Namemethane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESC.C.C.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C23H32O7.8CH4/c1-12-13-5-6-14(11-13)16(12)17-18(20(26)29-19(17)25)23(3,21(27)28-4)10-9-22(2)8-7-15(24)30-22;;;;;;;;/h12-14,16-18H,5-11H2,1-4H3;8*1H4
InChIKeyOGGUJDBCBYBARK-UHFFFAOYSA-N
XLogP8.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The IUPAC name of methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate (CID 159985439) is methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate.
What is the SMILES notation for methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The canonical SMILES for methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate is C.C.C.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C.
What is the InChIKey of methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The InChIKey is OGGUJDBCBYBARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7.8CH4/c1-12-13-5-6-14(11-13)16(12)17-18(20(26)29-19(17)25)23(3,21(27)28-4)10-9-22(2)8-7-15(24)30-22;;;;;;;;/h12-14,16-18H,5-11H2,1-4H3;8*1H4.
What are the key properties of methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate has a molecular weight of 548.85 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(2-methyl-5-oxooxolan-2-yl)butanoate is sourced from PubChem (CID 159985439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).