1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate

C29H40O2 — CID 91159013

IUPAC1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C1CC2CC1C1C3CCC(C3)C21)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H40O2/c1-3-24(30)31-29(2,22-12-18-10-20(22)27-16-6-4-14(8-16)25(18)27)23-13-19-11-21(23)28-17-7-5-15(9-17)26(19)28/h3,14-23,25-28H,1,4-13H2,2H3
InChIKeyXWFYVZPLKPLXNW-UHFFFAOYSA-N
MW420.64 g/mol
LogP6.11
Rot. Bonds4

About 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate

1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate (PubChem CID 91159013) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
PubChem CID91159013
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C1CC2CC1C1C3CCC(C3)C21)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H40O2/c1-3-24(30)31-29(2,22-12-18-10-20(22)27-16-6-4-14(8-16)25(18)27)23-13-19-11-21(23)28-17-7-5-15(9-17)26(19)28/h3,14-23,25-28H,1,4-13H2,2H3
InChIKeyXWFYVZPLKPLXNW-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
CID 20736138
butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
CID 161322337
1,1-dicyclohexylethyl prop-2-enoate
CID 23450575
2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl piperidine-1-carboxylate
CID 170530183
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethoxy]ethyl prop-2-enoate
CID 66595926
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172810927
4-(1,1,1,2,3,3-hexafluorobutan-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 89368912
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate?
The IUPAC name of 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate (CID 91159013) is 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate.
What is the SMILES notation for 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate?
The canonical SMILES for 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate is C=CC(=O)OC(C)(C1CC2CC1C1C3CCC(C3)C21)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate?
The InChIKey is XWFYVZPLKPLXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-24(30)31-29(2,22-12-18-10-20(22)27-16-6-4-14(8-16)25(18)27)23-13-19-11-21(23)28-17-7-5-15(9-17)26(19)28/h3,14-23,25-28H,1,4-13H2,2H3.
What are the key properties of 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate?
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate has a molecular weight of 420.64 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate is sourced from PubChem (CID 91159013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).