(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate

C23H40O2 — CID 144994512

IUPAC(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
SMILESCCCCC1(OC(=O)C(C)(CC)CC(C)C)CC2CC1C1CCCC21
InChIInChI=1S/C23H40O2/c1-6-8-12-23(25-21(24)22(5,7-2)14-16(3)4)15-17-13-20(23)19-11-9-10-18(17)19/h16-20H,6-15H2,1-5H3
InChIKeyIIWVHKXBBFZATG-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.38
Rot. Bonds8

About (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate

(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate (PubChem CID 144994512) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
PubChem CID144994512
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
SMILESCCCCC1(OC(=O)C(C)(CC)CC(C)C)CC2CC1C1CCCC21
InChIInChI=1S/C23H40O2/c1-6-8-12-23(25-21(24)22(5,7-2)14-16(3)4)15-17-13-20(23)19-11-9-10-18(17)19/h16-20H,6-15H2,1-5H3
InChIKeyIIWVHKXBBFZATG-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate with MolForge

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Related Compounds

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid
CID 170442949
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
CID 70997730
8-propyltricyclo[5.2.1.02,6]decan-8-ol
CID 13386823
(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
CID 90836532
(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
CID 134460944
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 118100465
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20783107

Frequently Asked Questions

What is the IUPAC name of (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate (CID 144994512) is (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate is CCCCC1(OC(=O)C(C)(CC)CC(C)C)CC2CC1C1CCCC21.
What is the InChIKey of (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is IIWVHKXBBFZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-6-8-12-23(25-21(24)22(5,7-2)14-16(3)4)15-17-13-20(23)19-11-9-10-18(17)19/h16-20H,6-15H2,1-5H3.
What are the key properties of (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate?
(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 348.57 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 144994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).