1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate

C19H28O3 — CID 123549392

IUPAC1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC1CC2CC1C1CC3CCC(C3)C21
InChIInChI=1S/C19H28O3/c1-10(2)19(20)22-11(3)21-17-9-14-8-15(17)16-7-12-4-5-13(6-12)18(14)16/h11-18H,1,4-9H2,2-3H3
InChIKeyTZZNKUVUQMRNOT-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.93
Rot. Bonds4

About 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate

1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 123549392) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate
PubChem CID123549392
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC1CC2CC1C1CC3CCC(C3)C21
InChIInChI=1S/C19H28O3/c1-10(2)19(20)22-11(3)21-17-9-14-8-15(17)16-7-12-4-5-13(6-12)18(14)16/h11-18H,1,4-9H2,2-3H3
InChIKeyTZZNKUVUQMRNOT-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19602202
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159204487
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 162159317
1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 163771828
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 162238096
2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 161234079
1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
1-(1-adamantyloxy)ethyl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;ethane;methane;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;2-(3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 159504215

Frequently Asked Questions

What is the IUPAC name of 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate (CID 123549392) is 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OC1CC2CC1C1CC3CCC(C3)C21.
What is the InChIKey of 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is TZZNKUVUQMRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-10(2)19(20)22-11(3)21-17-9-14-8-15(17)16-7-12-4-5-13(6-12)18(14)16/h11-18H,1,4-9H2,2-3H3.
What are the key properties of 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate?
1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 304.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).