butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate

C26H44O4 — CID 161322337

IUPACbutane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)COC(=O)C1CC2CC1C1C3CCC(C3)C21.CCCC
InChIInChI=1S/C18H28O2.C4H6O2.C4H10/c1-18(2,3)9-20-17(19)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16;1-3-4(5)6-2;1-3-4-2/h10-16H,4-9H2,1-3H3;3H,1H2,2H3;3-4H2,1-2H3
InChIKeyVKHRELCAJVVPPD-UHFFFAOYSA-N
MW420.63 g/mol
LogP6.05
Rot. Bonds4

About butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate

butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate (PubChem CID 161322337) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate.

Molecular Properties

Compound Namebutane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
PubChem CID161322337
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namebutane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)COC(=O)C1CC2CC1C1C3CCC(C3)C21.CCCC
InChIInChI=1S/C18H28O2.C4H6O2.C4H10/c1-18(2,3)9-20-17(19)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16;1-3-4(5)6-2;1-3-4-2/h10-16H,4-9H2,1-3H3;3H,1H2,2H3;3-4H2,1-2H3
InChIKeyVKHRELCAJVVPPD-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate with MolForge

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Related Compounds

ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 88981064
3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 59360493
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 71263581
1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
[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
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethoxy]ethyl prop-2-enoate
CID 66595926

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate?
The IUPAC name of butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate (CID 161322337) is butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate.
What is the SMILES notation for butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate?
The canonical SMILES for butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate is C=CC(=O)OC.CC(C)(C)COC(=O)C1CC2CC1C1C3CCC(C3)C21.CCCC.
What is the InChIKey of butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate?
The InChIKey is VKHRELCAJVVPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C4H6O2.C4H10/c1-18(2,3)9-20-17(19)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16;1-3-4(5)6-2;1-3-4-2/h10-16H,4-9H2,1-3H3;3H,1H2,2H3;3-4H2,1-2H3.
What are the key properties of butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate?
butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate has a molecular weight of 420.63 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate is sourced from PubChem (CID 161322337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).