4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate

C19H30O2 — CID 118041802

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H30O2/c1-4-19(2,3)18(20)21-10-14-8-13-9-15(14)17-12-6-5-11(7-12)16(13)17/h11-17H,4-10H2,1-3H3
InChIKeyUMRNYEWTEQMOLE-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.28
Rot. Bonds4

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate

4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate (PubChem CID 118041802) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
PubChem CID118041802
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H30O2/c1-4-19(2,3)18(20)21-10-14-8-13-9-15(14)17-12-6-5-11(7-12)16(13)17/h11-17H,4-10H2,1-3H3
InChIKeyUMRNYEWTEQMOLE-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethanol
CID 159961877
5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 163461362
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl formate
CID 89209334
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
4-(2-fluoro-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325104
1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate
CID 134393955
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
CID 139546786
2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate
CID 160745065
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate (CID 118041802) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate?
The InChIKey is UMRNYEWTEQMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-19(2,3)18(20)21-10-14-8-13-9-15(14)17-12-6-5-11(7-12)16(13)17/h11-17H,4-10H2,1-3H3.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate has a molecular weight of 290.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118041802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).