methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane

C34H52O7 — CID 160990114

IUPACmethyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC1CC2CC1C1CC3OC3C21.CCC(CC(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CCC(C3)C21.COC(C)=O
InChIInChI=1S/C21H32O4.C10H14O.C3H6O2/c1-4-12(7-11(2)20(22)24-3)21(23)25-17-10-15-9-16(17)19-14-6-5-13(8-14)18(15)19;1-2-6-3-5(1)7-4-8-10(11-8)9(6)7;1-3(4)5-2/h11-19H,4-10H2,1-3H3;5-10H,1-4H2;1-2H3
InChIKeyTUMVQDADMOFIOD-UHFFFAOYSA-N
MW572.78 g/mol
LogP5.82
Rot. Bonds6

About methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane

methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane (PubChem CID 160990114) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane.

Molecular Properties

Compound Namemethyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
PubChem CID160990114
Molecular FormulaC34H52O7
Molecular Weight572.78 g/mol
Exact Mass572.37
IUPAC Namemethyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
SMILESC1CC2CC1C1CC3OC3C21.CCC(CC(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CCC(C3)C21.COC(C)=O
InChIInChI=1S/C21H32O4.C10H14O.C3H6O2/c1-4-12(7-11(2)20(22)24-3)21(23)25-17-10-15-9-16(17)19-14-6-5-13(8-14)18(15)19;1-2-6-3-5(1)7-4-8-10(11-8)9(6)7;1-3(4)5-2/h11-19H,4-10H2,1-3H3;5-10H,1-4H2;1-2H3
InChIKeyTUMVQDADMOFIOD-UHFFFAOYSA-N
XLogP5.82
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The IUPAC name of methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane (CID 160990114) is methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane.
What is the SMILES notation for methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The canonical SMILES for methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane is C1CC2CC1C1CC3OC3C21.CCC(CC(C)C(=O)OC)C(=O)OC1CC2CC1C1C3CCC(C3)C21.COC(C)=O.
What is the InChIKey of methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
The InChIKey is TUMVQDADMOFIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4.C10H14O.C3H6O2/c1-4-12(7-11(2)20(22)24-3)21(23)25-17-10-15-9-16(17)19-14-6-5-13(8-14)18(15)19;1-2-6-3-5(1)7-4-8-10(11-8)9(6)7;1-3(4)5-2/h11-19H,4-10H2,1-3H3;5-10H,1-4H2;1-2H3.
What are the key properties of methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane?
methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane has a molecular weight of 572.78 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane is sourced from PubChem (CID 160990114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).