(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate

C21H34O2 — CID 163629898

IUPAC(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate
SMILESCC1(OC(=O)C(C)(C(C)(C)C)C2(C)CC2)C2CC3CC(C2)C1C3
InChIInChI=1S/C21H34O2/c1-18(2,3)21(6,19(4)7-8-19)17(22)23-20(5)15-10-13-9-14(12-15)16(20)11-13/h13-16H,7-12H2,1-6H3
InChIKeyHVEIZCNBHAKROI-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.21
Rot. Bonds3

About (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate

(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate (PubChem CID 163629898) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate.

Molecular Properties

Compound Name(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate
PubChem CID163629898
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate
SMILESCC1(OC(=O)C(C)(C(C)(C)C)C2(C)CC2)C2CC3CC(C2)C1C3
InChIInChI=1S/C21H34O2/c1-18(2,3)21(6,19(4)7-8-19)17(22)23-20(5)15-10-13-9-14(12-15)16(20)11-13/h13-16H,7-12H2,1-6H3
InChIKeyHVEIZCNBHAKROI-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate with MolForge

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Related Compounds

[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
CID 126663985
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 91080885
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 90329145
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate?
The IUPAC name of (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate (CID 163629898) is (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate.
What is the SMILES notation for (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate?
The canonical SMILES for (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate is CC1(OC(=O)C(C)(C(C)(C)C)C2(C)CC2)C2CC3CC(C2)C1C3.
What is the InChIKey of (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate?
The InChIKey is HVEIZCNBHAKROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-18(2,3)21(6,19(4)7-8-19)17(22)23-20(5)15-10-13-9-14(12-15)16(20)11-13/h13-16H,7-12H2,1-6H3.
What are the key properties of (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate?
(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate has a molecular weight of 318.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate is sourced from PubChem (CID 163629898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).