ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane

C68H122O16 — CID 159305817

IUPACethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CCOC.CCOC.CCOC(C)=O.CCOC(C)=O.COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(C)=O)OC2.COCC1CCC(COC(C)=O)CC1
InChIInChI=1S/C18H32O7.C15H22.C11H20O3.C10H16.2C4H8O2.2C3H8O/c1-13(19)21-8-17(4,5)15-24-11-18(12-25-15)9-22-14(23-10-18)16(2,3)7-20-6;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-9(12)14-8-11-5-3-10(4-6-11)7-13-2;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-3-6-4(2)5;2*1-3-4-2/h14-15H,7-12H2,1-6H3;8-15H,1-7H2;10-11H,3-8H2,1-2H3;7-10H,1-6H2;2*3H2,1-2H3;2*3H2,1-2H3
InChIKeyLBXCZUSWSQBXGE-UHFFFAOYSA-N
MW1195.71 g/mol
LogP12.97
Rot. Bonds14

About ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane

ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane (PubChem CID 159305817) has the molecular formula C68H122O16 and a molecular weight of 1195.71 g/mol. Its IUPAC name is ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Nameethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane
PubChem CID159305817
Molecular FormulaC68H122O16
Molecular Weight1195.71 g/mol
Exact Mass1194.87
IUPAC Nameethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CCOC.CCOC.CCOC(C)=O.CCOC(C)=O.COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(C)=O)OC2.COCC1CCC(COC(C)=O)CC1
InChIInChI=1S/C18H32O7.C15H22.C11H20O3.C10H16.2C4H8O2.2C3H8O/c1-13(19)21-8-17(4,5)15-24-11-18(12-25-15)9-22-14(23-10-18)16(2,3)7-20-6;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-9(12)14-8-11-5-3-10(4-6-11)7-13-2;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-3-6-4(2)5;2*1-3-4-2/h14-15H,7-12H2,1-6H3;8-15H,1-7H2;10-11H,3-8H2,1-2H3;7-10H,1-6H2;2*3H2,1-2H3;2*3H2,1-2H3
InChIKeyLBXCZUSWSQBXGE-UHFFFAOYSA-N
XLogP12.97
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.71
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane?
The IUPAC name of ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane (CID 159305817) is ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane is C1CC2C(C1)C1CC2C2C3CCC(C3)C12.C1CC2C3CCC(C3)C2C1.CCOC.CCOC.CCOC(C)=O.CCOC(C)=O.COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(C)=O)OC2.COCC1CCC(COC(C)=O)CC1.
What is the InChIKey of ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane?
The InChIKey is LBXCZUSWSQBXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C15H22.C11H20O3.C10H16.2C4H8O2.2C3H8O/c1-13(19)21-8-17(4,5)15-24-11-18(12-25-15)9-22-14(23-10-18)16(2,3)7-20-6;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-9(12)14-8-11-5-3-10(4-6-11)7-13-2;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-3-6-4(2)5;2*1-3-4-2/h14-15H,7-12H2,1-6H3;8-15H,1-7H2;10-11H,3-8H2,1-2H3;7-10H,1-6H2;2*3H2,1-2H3;2*3H2,1-2H3.
What are the key properties of ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane?
ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane has a molecular weight of 1195.71 g/mol, XLogP of 12.97, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methoxyethane;[4-(methoxymethyl)cyclohexyl]methyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] acetate;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 159305817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).