ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate

C33H56O6 — CID 143448436

IUPACethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CC.CC(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCO
InChIInChI=1S/C16H22O2.C13H22O3.C2H6O.C2H6/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-9(14)15-8-16-11-12(2,3)10-5-6-13(11,4)7-10;1-2-3;1-2/h9-15H,1,3-7H2,2H3;10-11H,5-8H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyGGYQUXXWCQARPJ-UHFFFAOYSA-N
MW548.81 g/mol
LogP6.94
Rot. Bonds5

About ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate

ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate (PubChem CID 143448436) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate.

Molecular Properties

Compound Nameethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate
PubChem CID143448436
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Nameethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CC.CC(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCO
InChIInChI=1S/C16H22O2.C13H22O3.C2H6O.C2H6/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-9(14)15-8-16-11-12(2,3)10-5-6-13(11,4)7-10;1-2-3;1-2/h9-15H,1,3-7H2,2H3;10-11H,5-8H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyGGYQUXXWCQARPJ-UHFFFAOYSA-N
XLogP6.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate?
The IUPAC name of ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate (CID 143448436) is ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate.
What is the SMILES notation for ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate?
The canonical SMILES for ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate is C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CC.CC(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCO.
What is the InChIKey of ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate?
The InChIKey is GGYQUXXWCQARPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C13H22O3.C2H6O.C2H6/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-9(14)15-8-16-11-12(2,3)10-5-6-13(11,4)7-10;1-2-3;1-2/h9-15H,1,3-7H2,2H3;10-11H,5-8H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate?
ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate has a molecular weight of 548.81 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl acetate is sourced from PubChem (CID 143448436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).