[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate

C23H40O6 — CID 163940958

IUPAC[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate
SMILESCCOC(C)OC1(C)CC2(OC(=O)C(C)(C)C)CC3CC(OC(C)OCC)(C1)C32
InChIInChI=1S/C23H40O6/c1-9-25-15(3)27-21(8)13-22(28-16(4)26-10-2)11-17-12-23(14-21,18(17)22)29-19(24)20(5,6)7/h15-18H,9-14H2,1-8H3
InChIKeyRQXLPATVEDOKPW-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.44
Rot. Bonds9

About [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate

[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate (PubChem CID 163940958) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate
PubChem CID163940958
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate
SMILESCCOC(C)OC1(C)CC2(OC(=O)C(C)(C)C)CC3CC(OC(C)OCC)(C1)C32
InChIInChI=1S/C23H40O6/c1-9-25-15(3)27-21(8)13-22(28-16(4)26-10-2)11-17-12-23(14-21,18(17)22)29-19(24)20(5,6)7/h15-18H,9-14H2,1-8H3
InChIKeyRQXLPATVEDOKPW-UHFFFAOYSA-N
XLogP4.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(5,7-dihydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl) 2,2,3,3-tetramethylbutanoate
CID 163609596
carbonic acid;1,1-diethoxyethane
CID 87827362
2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate
CID 175080603
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123290023
(7-hydroxy-5,7-dimethyl-1-tricyclo[3.3.1.03,9]nonanyl) acetate
CID 147768354
(4-methyloxan-4-yl) 2,2-dimethylpropanoate
CID 163516705
(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
CID 90836532

Frequently Asked Questions

What is the IUPAC name of [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate?
The IUPAC name of [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate (CID 163940958) is [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate is CCOC(C)OC1(C)CC2(OC(=O)C(C)(C)C)CC3CC(OC(C)OCC)(C1)C32.
What is the InChIKey of [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate?
The InChIKey is RQXLPATVEDOKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-9-25-15(3)27-21(8)13-22(28-16(4)26-10-2)11-17-12-23(14-21,18(17)22)29-19(24)20(5,6)7/h15-18H,9-14H2,1-8H3.
What are the key properties of [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate?
[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate has a molecular weight of 412.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163940958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).